PC-Compounds ::= {
{
id {
id cid 56841989
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306,
307,
308,
309,
310,
311,
312,
313,
314,
315,
316,
317,
318,
319,
320,
321,
322,
323,
324,
325,
326,
327,
328,
329,
330,
331,
332,
333,
334,
335,
336,
337,
338,
339,
340,
341,
342,
343,
344,
345,
346,
347,
348,
349,
350,
351,
352,
353,
354,
355,
356,
357,
358,
359,
360,
361,
362,
363,
364,
365,
366,
367,
368,
369,
370,
371,
372,
373,
374,
375,
376,
377,
378,
379,
380,
381,
382,
383,
384,
385,
386,
387,
388,
389,
390,
391,
392,
393,
394,
395,
396,
397,
398,
399,
400,
401,
402,
403,
404,
405,
406,
407,
408,
409,
410,
411,
412,
413,
414,
415,
416,
417,
418,
419,
420,
421,
422,
423,
424,
425,
426,
427,
428,
429,
430,
431,
432,
433,
434,
435,
436,
437,
438,
439,
440,
441,
442,
443,
444,
445,
446,
447,
448,
449,
450,
451,
452,
453,
454,
455,
456,
457,
458,
459,
460,
461,
462,
463,
464,
465,
466,
467,
468,
469,
470,
471,
472,
473,
474,
475,
476,
477,
478,
479,
480,
481,
482,
483,
484,
485,
486,
487,
488,
489,
490,
491,
492,
493,
494,
495,
496,
497,
498,
499,
500,
501,
502,
503,
504,
505,
506,
507,
508,
509,
510,
511,
512,
513,
514,
515,
516,
517,
518,
519,
520,
521,
522,
523,
524,
525,
526,
527,
528,
529,
530,
531,
532,
533,
534,
535,
536,
537,
538,
539,
540,
541,
542,
543,
544,
545,
546,
547,
548,
549,
550,
551,
552,
553,
554,
555,
556,
557,
558,
559,
560,
561,
562,
563,
564,
565,
566,
567,
568,
569,
570,
571,
572,
573,
574,
575,
576,
577,
578,
579,
580,
581,
582,
583,
584,
585,
586,
587,
588,
589,
590,
591,
592,
593,
594,
595,
596,
597,
598,
599,
600
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
11,
12,
13,
13,
14,
14,
15,
16,
17,
18,
19,
19,
20,
21,
22,
23,
23,
24,
25,
25,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
35,
35,
36,
37,
38,
39,
39,
40,
41,
42,
43,
44,
44,
45,
46,
47,
48,
49,
50,
51,
51,
52,
53,
54,
54,
55,
56,
56,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
87,
87,
87,
88,
88,
88,
89,
89,
89,
90,
90,
90,
91,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
97,
98,
98,
98,
99,
99,
99,
100,
100,
100,
101,
101,
101,
102,
102,
102,
103,
103,
103,
104,
104,
105,
105,
105,
106,
106,
106,
107,
107,
107,
108,
108,
109,
109,
109,
110,
110,
111,
111,
111,
112,
112,
113,
113,
113,
114,
114,
114,
115,
115,
115,
116,
116,
117,
117,
117,
118,
118,
118,
119,
119,
119,
120,
120,
120,
122,
122,
123,
123,
123,
125,
125,
125,
126,
126,
126,
129,
130,
130,
130,
131,
131,
131,
132,
132,
132,
133,
133,
134,
134,
134,
135,
135,
135,
136,
136,
136,
137,
137,
137,
138,
138,
138,
139,
139,
139,
140,
140,
140,
141,
141,
143,
143,
143,
144,
144,
144,
145,
145,
147,
147,
147,
148,
148,
150,
150,
150,
151,
151,
151,
152,
152,
152,
153,
153,
153,
154,
154,
155,
155,
156,
156,
159,
160,
160,
161,
161,
161,
162,
162,
163,
163,
165,
165,
165,
166,
166,
168,
168,
168,
170,
171,
171,
171,
172,
172,
172,
173,
173,
174,
174,
174,
175,
175,
175,
177,
177,
177,
178,
178,
178,
179,
179,
179,
182,
182,
182,
184,
184,
184,
185,
185,
185,
186,
186,
186,
187,
187,
187,
188,
188,
188,
193,
193,
193,
194,
194,
194,
195,
195,
195,
196,
196,
196,
198,
198,
198,
200,
200,
200,
202,
202,
202,
203,
203,
204,
204,
204,
205,
205,
205,
207,
207,
208,
208,
208,
210,
210,
211,
211,
212,
212,
212,
214,
214,
214,
215,
215,
215,
216,
216,
216,
217,
217,
217,
218,
218,
219,
219,
220,
220,
220,
221,
221,
224,
224,
224,
225,
225,
225,
226,
226,
226,
228,
228,
228,
229,
229,
229,
230,
230,
230,
232,
232,
232,
233,
233,
233,
234,
234,
234,
235,
235,
235,
237,
237,
238,
238,
239,
239,
240,
240,
240,
241,
241,
241,
242,
242,
242,
244,
244,
244,
246,
246,
246,
247,
247,
247,
249,
249,
249,
250,
250,
250,
251,
251,
251,
252,
252,
252,
253,
253,
253,
254,
254,
254,
255,
255,
255,
256,
256,
257,
257,
258,
258,
258,
259,
259,
259,
260,
260,
260,
262,
262,
262,
266,
266,
266,
268,
268,
268,
271,
271,
271,
272,
272,
273,
273,
273,
274,
274,
274,
275,
275,
275,
276,
276,
277,
277,
279,
279,
280,
280,
280,
281,
282,
282,
282,
283,
283,
283,
284,
284,
285,
285,
286,
286,
286,
288,
289,
289,
290,
290,
291,
291,
294,
294,
294,
295,
297,
297,
297,
300,
300,
302,
302,
303,
303,
304,
304,
305,
305
},
aid2 {
121,
124,
127,
128,
129,
142,
146,
149,
157,
386,
157,
158,
159,
164,
394,
166,
398,
167,
169,
170,
176,
180,
420,
180,
181,
183,
189,
429,
189,
191,
430,
190,
192,
433,
191,
192,
197,
199,
201,
206,
213,
222,
518,
223,
227,
231,
239,
550,
236,
243,
245,
248,
265,
568,
261,
263,
264,
267,
269,
270,
277,
576,
278,
287,
292,
585,
293,
299,
594,
299,
306,
600,
113,
115,
121,
117,
122,
129,
119,
128,
326,
123,
127,
327,
124,
132,
330,
136,
140,
146,
142,
144,
357,
133,
358,
359,
150,
154,
159,
145,
372,
373,
149,
161,
376,
158,
165,
382,
160,
170,
387,
167,
172,
390,
169,
174,
396,
173,
183,
403,
176,
178,
408,
181,
185,
414,
190,
195,
427,
197,
198,
434,
199,
440,
441,
201,
204,
442,
203,
209,
448,
206,
208,
449,
209,
463,
464,
216,
223,
465,
213,
229,
467,
209,
468,
214,
231,
469,
227,
230,
488,
226,
236,
489,
224,
245,
492,
242,
243,
513,
241,
264,
523,
248,
259,
530,
252,
261,
531,
244,
270,
532,
254,
267,
534,
263,
266,
539,
278,
280,
556,
269,
563,
564,
276,
296,
567,
281,
295,
569,
279,
298,
571,
287,
294,
577,
288,
295,
291,
301,
582,
293,
583,
584,
296,
586,
587,
296,
588,
298,
589,
590,
298,
591,
301,
597,
598,
301,
599,
114,
124,
307,
116,
308,
309,
116,
310,
311,
312,
313,
118,
127,
314,
120,
315,
316,
121,
125,
317,
122,
318,
319,
320,
321,
126,
128,
322,
130,
323,
324,
131,
134,
325,
133,
135,
328,
329,
143,
331,
332,
137,
142,
333,
138,
334,
335,
336,
337,
145,
338,
339,
139,
149,
340,
147,
341,
342,
148,
343,
344,
141,
345,
346,
141,
347,
348,
349,
350,
351,
352,
353,
146,
151,
354,
355,
356,
157,
360,
361,
155,
156,
152,
158,
362,
363,
364,
365,
153,
366,
367,
154,
368,
369,
370,
371,
162,
374,
163,
375,
160,
166,
377,
167,
378,
379,
164,
380,
164,
381,
168,
169,
383,
384,
385,
171,
388,
389,
173,
180,
391,
392,
175,
176,
393,
179,
395,
177,
181,
397,
182,
399,
400,
184,
401,
402,
183,
186,
404,
405,
406,
407,
189,
409,
410,
191,
411,
412,
187,
190,
413,
192,
415,
416,
188,
417,
418,
193,
194,
419,
421,
422,
423,
424,
425,
426,
196,
197,
428,
199,
431,
432,
200,
201,
435,
202,
436,
437,
203,
438,
439,
443,
444,
205,
206,
445,
207,
446,
447,
210,
211,
212,
213,
450,
218,
451,
219,
452,
221,
453,
454,
215,
223,
455,
217,
456,
457,
220,
227,
458,
232,
233,
459,
222,
461,
222,
462,
234,
235,
460,
237,
238,
225,
236,
466,
228,
470,
471,
231,
240,
472,
246,
247,
473,
248,
251,
474,
239,
243,
475,
476,
477,
478,
479,
480,
481,
482,
483,
484,
485,
486,
487,
256,
490,
257,
491,
262,
493,
269,
494,
495,
245,
255,
496,
250,
263,
497,
249,
261,
498,
499,
500,
501,
502,
503,
504,
253,
505,
506,
260,
507,
508,
510,
511,
512,
258,
267,
509,
274,
275,
514,
264,
268,
515,
272,
516,
517,
265,
521,
265,
522,
271,
519,
520,
270,
277,
524,
276,
525,
526,
527,
528,
529,
273,
278,
533,
281,
535,
536,
279,
537,
538,
284,
285,
282,
540,
541,
542,
543,
544,
545,
546,
547,
548,
549,
551,
552,
553,
554,
283,
287,
555,
288,
293,
557,
558,
286,
559,
560,
289,
561,
290,
562,
291,
565,
566,
570,
292,
572,
292,
573,
574,
575,
297,
299,
578,
579,
300,
580,
581,
302,
303,
304,
592,
305,
593,
306,
595,
306,
596
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 113,
above 59,
top 114,
bottom 124,
below 307,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 117,
above 60,
top 118,
bottom 127,
below 314,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 119,
above 61,
top 125,
bottom 121,
below 317,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 123,
above 62,
top 126,
bottom 128,
below 322,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 126,
above 123,
top 134,
bottom 131,
below 325,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 132,
above 63,
top 137,
bottom 142,
below 333,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 133,
above 66,
top 138,
bottom 129,
below 334,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 136,
above 64,
top 139,
bottom 149,
below 340,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 144,
above 65,
top 151,
bottom 146,
below 354,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 150,
above 67,
top 152,
bottom 158,
below 362,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 160,
above 71,
top 166,
bottom 159,
below 377,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 165,
above 70,
top 168,
bottom 169,
below 383,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 172,
above 72,
top 175,
bottom 176,
below 393,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 173,
above 74,
top 179,
bottom 170,
below 395,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 174,
above 73,
top 177,
bottom 181,
below 397,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 178,
above 75,
top 186,
bottom 183,
below 404,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 185,
above 76,
top 187,
bottom 190,
below 413,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 195,
above 77,
top 196,
bottom 197,
below 428,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 198,
above 78,
top 200,
bottom 201,
below 435,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 204,
above 80,
top 205,
bottom 206,
below 445,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 208,
above 82,
top 212,
bottom 213,
below 450,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 214,
above 87,
top 215,
bottom 223,
below 455,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 216,
above 84,
top 220,
bottom 227,
below 458,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 224,
above 90,
top 225,
bottom 236,
below 466,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 226,
above 89,
top 240,
bottom 231,
below 472,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 229,
above 85,
top 251,
bottom 248,
below 474,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 230,
above 88,
top 239,
bottom 243,
below 475,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 239,
above 39,
top 230,
bottom 262,
below 493,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 241,
above 92,
top 255,
bottom 245,
below 496,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 242,
above 91,
top 250,
bottom 263,
below 497,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 244,
above 95,
top 249,
bottom 261,
below 498,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 252,
above 94,
top 258,
bottom 267,
below 509,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 254,
above 96,
top 268,
bottom 264,
below 515,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 259,
above 93,
top 277,
bottom 270,
below 524,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 266,
above 97,
top 273,
bottom 278,
below 533,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 280,
above 98,
top 283,
bottom 287,
below 555,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 294,
above 103,
top 297,
bottom 299,
below 578,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306,
307,
308,
309,
310,
311,
312,
313,
314,
315,
316,
317,
318,
319,
320,
321,
322,
323,
324,
325,
326,
327,
328,
329,
330,
331,
332,
333,
334,
335,
336,
337,
338,
339,
340,
341,
342,
343,
344,
345,
346,
347,
348,
349,
350,
351,
352,
353,
354,
355,
356,
357,
358,
359,
360,
361,
362,
363,
364,
365,
366,
367,
368,
369,
370,
371,
372,
373,
374,
375,
376,
377,
378,
379,
380,
381,
382,
383,
384,
385,
386,
387,
388,
389,
390,
391,
392,
393,
394,
395,
396,
397,
398,
399,
400,
401,
402,
403,
404,
405,
406,
407,
408,
409,
410,
411,
412,
413,
414,
415,
416,
417,
418,
419,
420,
421,
422,
423,
424,
425,
426,
427,
428,
429,
430,
431,
432,
433,
434,
435,
436,
437,
438,
439,
440,
441,
442,
443,
444,
445,
446,
447,
448,
449,
450,
451,
452,
453,
454,
455,
456,
457,
458,
459,
460,
461,
462,
463,
464,
465,
466,
467,
468,
469,
470,
471,
472,
473,
474,
475,
476,
477,
478,
479,
480,
481,
482,
483,
484,
485,
486,
487,
488,
489,
490,
491,
492,
493,
494,
495,
496,
497,
498,
499,
500,
501,
502,
503,
504,
505,
506,
507,
508,
509,
510,
511,
512,
513,
514,
515,
516,
517,
518,
519,
520,
521,
522,
523,
524,
525,
526,
527,
528,
529,
530,
531,
532,
533,
534,
535,
536,
537,
538,
539,
540,
541,
542,
543,
544,
545,
546,
547,
548,
549,
550,
551,
552,
553,
554,
555,
556,
557,
558,
559,
560,
561,
562,
563,
564,
565,
566,
567,
568,
569,
570,
571,
572,
573,
574,
575,
576,
577,
578,
579,
580,
581,
582,
583,
584,
585,
586,
587,
588,
589,
590,
591,
592,
593,
594,
595,
596,
597,
598,
599,
600
},
conformers {
{
x {
{ 25756, 10, -3 },
{ 245764, 10, -4 },
{ 309237, 10, -4 },
{ 280786, 10, -4 },
{ 322192, 10, -4 },
{ 210268, 10, -4 },
{ 215222, 10, -4 },
{ 21239, 10, -3 },
{ 261945, 10, -4 },
{ 251764, 10, -4 },
{ 155318, 10, -4 },
{ 158324, 10, -4 },
{ 38088, 10, -3 },
{ 178398, 10, -4 },
{ 193338, 10, -4 },
{ 129337, 10, -4 },
{ 18818, 10, -3 },
{ 223193, 10, -4 },
{ 137998, 10, -4 },
{ 120677, 10, -4 },
{ 102017, 10, -4 },
{ 220614, 10, -4 },
{ 173775, 10, -4 },
{ 177376, 10, -4 },
{ 87017, 10, -4 },
{ 74696, 10, -4 },
{ 243267, 10, -4 },
{ 102017, 10, -4 },
{ 230396, 10, -4 },
{ 47376, 10, -4 },
{ 38716, 10, -4 },
{ 77331, 10, -4 },
{ 104651, 10, -4 },
{ 131972, 10, -4 },
{ 130632, 10, -4 },
{ 211299, 10, -4 },
{ 183978, 10, -4 },
{ 238619, 10, -4 },
{ 156658, 10, -4 },
{ 26594, 10, -3 },
{ 156658, 10, -4 },
{ 295895, 10, -4 },
{ 159292, 10, -4 },
{ 157953, 10, -4 },
{ 213933, 10, -4 },
{ 129337, 10, -4 },
{ 268574, 10, -4 },
{ 241254, 10, -4 },
{ 229959, 10, -4 },
{ 186613, 10, -4 },
{ 186613, 10, -4 },
{ 102017, 10, -4 },
{ 74696, 10, -4 },
{ 321876, 10, -4 },
{ 110677, 10, -4 },
{ 38716, 10, -4 },
{ 47376, 10, -4 },
{ 21395, 10, -4 },
{ 24738, 10, -3 },
{ 325793, 10, -4 },
{ 273741, 10, -4 },
{ 299056, 10, -4 },
{ 228539, 10, -4 },
{ 197996, 10, -4 },
{ 217313, 10, -4 },
{ 345356, 10, -4 },
{ 171196, 10, -4 },
{ 27765, 10, -3 },
{ 199518, 10, -4 },
{ 146658, 10, -4 },
{ 184579, 10, -4 },
{ 209811, 10, -4 },
{ 119337, 10, -4 },
{ 204141, 10, -4 },
{ 210322, 10, -4 },
{ 92017, 10, -4 },
{ 64696, 10, -4 },
{ 6001, 10, -3 },
{ 47376, 10, -4 },
{ 87331, 10, -4 },
{ 4269, 10, -3 },
{ 114651, 10, -4 },
{ 25369, 10, -4 },
{ 201299, 10, -4 },
{ 141972, 10, -4 },
{ 3403, 10, -3 },
{ 228619, 10, -4 },
{ 173978, 10, -4 },
{ 25594, 10, -3 },
{ 28326, 10, -3 },
{ 146658, 10, -4 },
{ 278574, 10, -4 },
{ 169292, 10, -4 },
{ 223933, 10, -4 },
{ 196613, 10, -4 },
{ 251254, 10, -4 },
{ 119337, 10, -4 },
{ 92017, 10, -4 },
{ 23362, 10, -3 },
{ 120677, 10, -4 },
{ 26962, 10, -3 },
{ 249914, 10, -4 },
{ 64696, 10, -4 },
{ 284401, 10, -4 },
{ 66036, 10, -4 },
{ 93356, 10, -4 },
{ 103357, 10, -4 },
{ 112017, 10, -4 },
{ 267235, 10, -4 },
{ 258574, 10, -4 },
{ 48716, 10, -4 },
{ 57376, 10, -4 },
{ 238719, 10, -4 },
{ 231288, 10, -4 },
{ 2453, 10, -2 },
{ 235355, 10, -4 },
{ 316282, 10, -4 },
{ 316282, 10, -4 },
{ 264605, 10, -4 },
{ 325793, 10, -4 },
{ 256515, 10, -4 },
{ 33167, 10, -3 },
{ 290966, 10, -4 },
{ 237674, 10, -4 },
{ 26356, 10, -3 },
{ 292012, 10, -4 },
{ 308192, 10, -4 },
{ 281831, 10, -4 },
{ 328883, 10, -4 },
{ 27165, 10, -3 },
{ 301147, 10, -4 },
{ 227493, 10, -4 },
{ 338664, 10, -4 },
{ 283921, 10, -4 },
{ 270605, 10, -4 },
{ 195917, 10, -4 },
{ 235583, 10, -4 },
{ 341754, 10, -4 },
{ 185972, 10, -4 },
{ 189336, 10, -4 },
{ 181905, 10, -4 },
{ 218358, 10, -4 },
{ 302192, 10, -4 },
{ 208177, 10, -4 },
{ 278695, 10, -4 },
{ 207132, 10, -4 },
{ 244719, 10, -4 },
{ 351536, 10, -4 },
{ 202609, 10, -4 },
{ 165318, 10, -4 },
{ 200087, 10, -4 },
{ 171196, 10, -4 },
{ 180706, 10, -4 },
{ 180706, 10, -4 },
{ 354626, 10, -4 },
{ 358227, 10, -4 },
{ 252809, 10, -4 },
{ 155318, 10, -4 },
{ 168106, 10, -4 },
{ 174797, 10, -4 },
{ 20621, 10, -3 },
{ 364408, 10, -4 },
{ 368009, 10, -4 },
{ 371099, 10, -4 },
{ 137998, 10, -4 },
{ 171707, 10, -4 },
{ 20312, 10, -3 },
{ 137998, 10, -4 },
{ 129337, 10, -4 },
{ 19127, 10, -3 },
{ 129337, 10, -4 },
{ 206721, 10, -4 },
{ 201051, 10, -4 },
{ 110677, 10, -4 },
{ 196939, 10, -4 },
{ 213412, 10, -4 },
{ 110677, 10, -4 },
{ 217013, 10, -4 },
{ 207743, 10, -4 },
{ 129337, 10, -4 },
{ 102017, 10, -4 },
{ 190248, 10, -4 },
{ 213923, 10, -4 },
{ 102017, 10, -4 },
{ 83356, 10, -4 },
{ 226795, 10, -4 },
{ 83356, 10, -4 },
{ 74696, 10, -4 },
{ 180466, 10, -4 },
{ 74696, 10, -4 },
{ 97017, 10, -4 },
{ 233486, 10, -4 },
{ 74696, 10, -4 },
{ 66036, 10, -4 },
{ 56036, 10, -4 },
{ 56036, 10, -4 },
{ 47376, 10, -4 },
{ 68671, 10, -4 },
{ 47376, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 95991, 10, -4 },
{ 95991, 10, -4 },
{ 104651, 10, -4 },
{ 104651, 10, -4 },
{ 123312, 10, -4 },
{ 3403, 10, -3 },
{ 104651, 10, -4 },
{ 113312, 10, -4 },
{ 123312, 10, -4 },
{ 131972, 10, -4 },
{ 219959, 10, -4 },
{ 219959, 10, -4 },
{ 192639, 10, -4 },
{ 211299, 10, -4 },
{ 113312, 10, -4 },
{ 121972, 10, -4 },
{ 192639, 10, -4 },
{ 131972, 10, -4 },
{ 121972, 10, -4 },
{ 211299, 10, -4 },
{ 2746, 10, -2 },
{ 2746, 10, -2 },
{ 24728, 10, -3 },
{ 183978, 10, -4 },
{ 28326, 10, -3 },
{ 150632, 10, -4 },
{ 165318, 10, -4 },
{ 238619, 10, -4 },
{ 211299, 10, -4 },
{ 202639, 10, -4 },
{ 201299, 10, -4 },
{ 183978, 10, -4 },
{ 26594, 10, -3 },
{ 131972, 10, -4 },
{ 140632, 10, -4 },
{ 165318, 10, -4 },
{ 24728, 10, -3 },
{ 287235, 10, -4 },
{ 137998, 10, -4 },
{ 156658, 10, -4 },
{ 205273, 10, -4 },
{ 295895, 10, -4 },
{ 28326, 10, -3 },
{ 291921, 10, -4 },
{ 159292, 10, -4 },
{ 205273, 10, -4 },
{ 137998, 10, -4 },
{ 150632, 10, -4 },
{ 232594, 10, -4 },
{ 213933, 10, -4 },
{ 259914, 10, -4 },
{ 287235, 10, -4 },
{ 140632, 10, -4 },
{ 149292, 10, -4 },
{ 232594, 10, -4 },
{ 177953, 10, -4 },
{ 129337, 10, -4 },
{ 213933, 10, -4 },
{ 173978, 10, -4 },
{ 129337, 10, -4 },
{ 268574, 10, -4 },
{ 149292, 10, -4 },
{ 110677, 10, -4 },
{ 241254, 10, -4 },
{ 259914, 10, -4 },
{ 238619, 10, -4 },
{ 186613, 10, -4 },
{ 241254, 10, -4 },
{ 295895, 10, -4 },
{ 110677, 10, -4 },
{ 213933, 10, -4 },
{ 222594, 10, -4 },
{ 129337, 10, -4 },
{ 177953, 10, -4 },
{ 102017, 10, -4 },
{ 241254, 10, -4 },
{ 83356, 10, -4 },
{ 268574, 10, -4 },
{ 102017, 10, -4 },
{ 83356, 10, -4 },
{ 295895, 10, -4 },
{ 304555, 10, -4 },
{ 74696, 10, -4 },
{ 74696, 10, -4 },
{ 27771, 10, -3 },
{ 304555, 10, -4 },
{ 313215, 10, -4 },
{ 74696, 10, -4 },
{ 313215, 10, -4 },
{ 102017, 10, -4 },
{ 56036, 10, -4 },
{ 279401, 10, -4 },
{ 112017, 10, -4 },
{ 56036, 10, -4 },
{ 258574, 10, -4 },
{ 47376, 10, -4 },
{ 47376, 10, -4 },
{ 57376, 10, -4 },
{ 47376, 10, -4 },
{ 38716, 10, -4 },
{ 38716, 10, -4 },
{ 30055, 10, -4 },
{ 30055, 10, -4 },
{ 243919, 10, -4 },
{ 227644, 10, -4 },
{ 225919, 10, -4 },
{ 2453, 10, -2 },
{ 251467, 10, -4 },
{ 229459, 10, -4 },
{ 236644, 10, -4 },
{ 317252, 10, -4 },
{ 310116, 10, -4 },
{ 314993, 10, -4 },
{ 265253, 10, -4 },
{ 323271, 10, -4 },
{ 331162, 10, -4 },
{ 336278, 10, -4 },
{ 336278, 10, -4 },
{ 29663, 10, -3 },
{ 2576, 10, -2 },
{ 260842, 10, -4 },
{ 29266, 10, -3 },
{ 274389, 10, -4 },
{ 298408, 10, -4 },
{ 27761, 10, -3 },
{ 274368, 10, -4 },
{ 223523, 10, -4 },
{ 302647, 10, -4 },
{ 307332, 10, -4 },
{ 233157, 10, -4 },
{ 344729, 10, -4 },
{ 287566, 10, -4 },
{ 278906, 10, -4 },
{ 280277, 10, -4 },
{ 264645, 10, -4 },
{ 267887, 10, -4 },
{ 201906, 10, -4 },
{ 23905, 10, -3 },
{ 231124, 10, -4 },
{ 341538, 10, -4 },
{ 335615, 10, -4 },
{ 187261, 10, -4 },
{ 180075, 10, -4 },
{ 184729, 10, -4 },
{ 19298, 10, -3 },
{ 176535, 10, -4 },
{ 17826, 10, -3 },
{ 308358, 10, -4 },
{ 30284, 10, -3 },
{ 296026, 10, -4 },
{ 208825, 10, -4 },
{ 284655, 10, -4 },
{ 281413, 10, -4 },
{ 222328, 10, -4 },
{ 34344, 10, -3 },
{ 35142, 10, -3 },
{ 241252, 10, -4 },
{ 249179, 10, -4 },
{ 162503, 10, -4 },
{ 196443, 10, -4 },
{ 195071, 10, -4 },
{ 203731, 10, -4 },
{ 165827, 10, -4 },
{ 173718, 10, -4 },
{ 181996, 10, -4 },
{ 186873, 10, -4 },
{ 186873, 10, -4 },
{ 181996, 10, -4 },
{ 282666, 10, -4 },
{ 271986, 10, -4 },
{ 350478, 10, -4 },
{ 356311, 10, -4 },
{ 193454, 10, -4 },
{ 178946, 10, -4 },
{ 210027, 10, -4 },
{ 211684, 10, -4 },
{ 366323, 10, -4 },
{ 372157, 10, -4 },
{ 146658, 10, -4 },
{ 143367, 10, -4 },
{ 16789, 10, -3 },
{ 166233, 10, -4 },
{ 26696, 10, -3 },
{ 186494, 10, -4 },
{ 140118, 10, -4 },
{ 144103, 10, -4 },
{ 215875, 10, -4 },
{ 127217, 10, -4 },
{ 123231, 10, -4 },
{ 202572, 10, -4 },
{ 385029, 10, -4 },
{ 196903, 10, -4 },
{ 124707, 10, -4 },
{ 116046, 10, -4 },
{ 176482, 10, -4 },
{ 199262, 10, -4 },
{ 191681, 10, -4 },
{ 116783, 10, -4 },
{ 112798, 10, -4 },
{ 199993, 10, -4 },
{ 210949, 10, -4 },
{ 21235, 10, -3 },
{ 211891, 10, -4 },
{ 203135, 10, -4 },
{ 204257, 10, -4 },
{ 187925, 10, -4 },
{ 195506, 10, -4 },
{ 95911, 10, -4 },
{ 106401, 10, -4 },
{ 88726, 10, -4 },
{ 97386, 10, -4 },
{ 224472, 10, -4 },
{ 232052, 10, -4 },
{ 85477, 10, -4 },
{ 89462, 10, -4 },
{ 74696, 10, -4 },
{ 137998, 10, -4 },
{ 68496, 10, -4 },
{ 74696, 10, -4 },
{ 80896, 10, -4 },
{ 69136, 10, -4 },
{ 60667, 10, -4 },
{ 62936, 10, -4 },
{ 70066, 10, -4 },
{ 61405, 10, -4 },
{ 175691, 10, -4 },
{ 83917, 10, -4 },
{ 62142, 10, -4 },
{ 58157, 10, -4 },
{ 245183, 10, -4 },
{ 6538, 10, -3 },
{ 63301, 10, -4 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 42006, 10, -4 },
{ 52745, 10, -4 },
{ 927, 10, -2 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 90622, 10, -4 },
{ 89885, 10, -4 },
{ 93871, 10, -4 },
{ 4269, 10, -3 },
{ 120021, 10, -4 },
{ 117942, 10, -4 },
{ 99282, 10, -4 },
{ 113312, 10, -4 },
{ 121191, 10, -4 },
{ 117206, 10, -4 },
{ 225328, 10, -4 },
{ 226065, 10, -4 },
{ 22208, 10, -3 },
{ 192639, 10, -4 },
{ 211299, 10, -4 },
{ 198008, 10, -4 },
{ 113312, 10, -4 },
{ 127341, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 206668, 10, -4 },
{ 279969, 10, -4 },
{ 147341, 10, -4 },
{ 2866, 10, -3 },
{ 233989, 10, -4 },
{ 27248, 10, -3 },
{ 268494, 10, -4 },
{ 24728, 10, -3 },
{ 277891, 10, -4 },
{ 145263, 10, -4 },
{ 165318, 10, -4 },
{ 217499, 10, -4 },
{ 211299, 10, -4 },
{ 205099, 10, -4 },
{ 199539, 10, -4 },
{ 197269, 10, -4 },
{ 205739, 10, -4 },
{ 198199, 10, -4 },
{ 206668, 10, -4 },
{ 204399, 10, -4 },
{ 180878, 10, -4 },
{ 178609, 10, -4 },
{ 187078, 10, -4 },
{ 179348, 10, -4 },
{ 261309, 10, -4 },
{ 126603, 10, -4 },
{ 140632, 10, -4 },
{ 28863, 10, -3 },
{ 165318, 10, -4 },
{ 2494, 10, -2 },
{ 253385, 10, -4 },
{ 281865, 10, -4 },
{ 137998, 10, -4 },
{ 205273, 10, -4 },
{ 28946, 10, -3 },
{ 28326, 10, -3 },
{ 27706, 10, -3 },
{ 288821, 10, -4 },
{ 29729, 10, -3 },
{ 295021, 10, -4 },
{ 199167, 10, -4 },
{ 203153, 10, -4 },
{ 140118, 10, -4 },
{ 144103, 10, -4 },
{ 227224, 10, -4 },
{ 144432, 10, -4 },
{ 150632, 10, -4 },
{ 156832, 10, -4 },
{ 152027, 10, -4 },
{ 213933, 10, -4 },
{ 254545, 10, -4 },
{ 285114, 10, -4 },
{ 281129, 10, -4 },
{ 130632, 10, -4 },
{ 230473, 10, -4 },
{ 226488, 10, -4 },
{ 140632, 10, -4 },
{ 154662, 10, -4 },
{ 283944, 10, -4 },
{ 172583, 10, -4 },
{ 127217, 10, -4 },
{ 123231, 10, -4 },
{ 177078, 10, -4 },
{ 179348, 10, -4 },
{ 170878, 10, -4 },
{ 174662, 10, -4 },
{ 229303, 10, -4 },
{ 201982, 10, -4 },
{ 116046, 10, -4 },
{ 256623, 10, -4 },
{ 253808, 10, -4 },
{ 257794, 10, -4 },
{ 243374, 10, -4 },
{ 24736, 10, -3 },
{ 124707, 10, -4 },
{ 116783, 10, -4 },
{ 112798, 10, -4 },
{ 207733, 10, -4 },
{ 213933, 10, -4 },
{ 220133, 10, -4 },
{ 225694, 10, -4 },
{ 227963, 10, -4 },
{ 219494, 10, -4 },
{ 131458, 10, -4 },
{ 135443, 10, -4 },
{ 156658, 10, -4 },
{ 175832, 10, -4 },
{ 171847, 10, -4 },
{ 239133, 10, -4 },
{ 235148, 10, -4 },
{ 83356, 10, -4 },
{ 97386, 10, -4 },
{ 95911, 10, -4 },
{ 99896, 10, -4 },
{ 85477, 10, -4 },
{ 89462, 10, -4 },
{ 290526, 10, -4 },
{ 304555, 10, -4 },
{ 236719, 10, -4 },
{ 22742, 10, -3 },
{ 72576, 10, -4 },
{ 6859, 10, -3 },
{ 120677, 10, -4 },
{ 157953, 10, -4 },
{ 265012, 10, -4 },
{ 278999, 10, -4 },
{ 249914, 10, -4 },
{ 304555, 10, -4 },
{ 318585, 10, -4 },
{ 76817, 10, -4 },
{ 80802, 10, -4 },
{ 186613, 10, -4 },
{ 70066, 10, -4 },
{ 61405, 10, -4 },
{ 281923, 10, -4 },
{ 62142, 10, -4 },
{ 58157, 10, -4 },
{ 66036, 10, -4 },
{ 93356, 10, -4 },
{ 87987, 10, -4 },
{ 327245, 10, -4 },
{ 97987, 10, -4 },
{ 103357, 10, -4 },
{ 117386, 10, -4 },
{ 272604, 10, -4 },
{ 267235, 10, -4 },
{ 253205, 10, -4 },
{ 52745, 10, -4 },
{ 38716, 10, -4 },
{ 33346, 10, -4 },
{ 38716, 10, -4 },
{ 24686, 10, -4 },
{ 43346, 10, -4 },
{ 48716, 10, -4 },
{ 62745, 10, -4 },
{ 21395, 10, -4 }
},
y {
{ -122477, 10, -4 },
{ -115667, 10, -4 },
{ -127909, 10, -4 },
{ -150056, 10, -4 },
{ -1237, 10, -2 },
{ -109343, 10, -4 },
{ -73629, 10, -4 },
{ -60306, 10, -4 },
{ -103911, 10, -4 },
{ -89899, 10, -4 },
{ -7664, 10, -4 },
{ 22016, 10, -4 },
{ -111225, 10, -4 },
{ 4431, 10, -3 },
{ -29695, 10, -4 },
{ 17336, 10, -4 },
{ 42231, 10, -4 },
{ -948, 10, -3 },
{ -27664, 10, -4 },
{ -27664, 10, -4 },
{ -7664, 10, -4 },
{ 26483, 10, -4 },
{ -25537, 10, -4 },
{ -8595, 10, -4 },
{ 30996, 10, -4 },
{ 17336, 10, -4 },
{ 12814, 10, -4 },
{ 39657, 10, -4 },
{ 24404, 10, -4 },
{ -7664, 10, -4 },
{ 17336, 10, -4 },
{ 62336, 10, -4 },
{ 87336, 10, -4 },
{ 62336, 10, -4 },
{ 42336, 10, -4 },
{ 132336, 10, -4 },
{ 157336, 10, -4 },
{ 157336, 10, -4 },
{ 162336, 10, -4 },
{ 132336, 10, -4 },
{ 132336, 10, -4 },
{ 62336, 10, -4 },
{ 87336, 10, -4 },
{ 107336, 10, -4 },
{ 87336, 10, -4 },
{ 157336, 10, -4 },
{ 87336, 10, -4 },
{ 62336, 10, -4 },
{ 132336, 10, -4 },
{ 62336, 10, -4 },
{ 92336, 10, -4 },
{ 132336, 10, -4 },
{ 157336, 10, -4 },
{ 107336, 10, -4 },
{ 177336, 10, -4 },
{ 147336, 10, -4 },
{ 132336, 10, -4 },
{ 177336, 10, -4 },
{ -13649, 10, -3 },
{ -140642, 10, -4 },
{ -134233, 10, -4 },
{ -141922, 10, -4 },
{ -117477, 10, -4 },
{ -7544, 10, -3 },
{ -9352, 10, -3 },
{ -136484, 10, -4 },
{ 10426, 10, -4 },
{ -179892, 10, -4 },
{ -48716, 10, -4 },
{ 7336, 10, -4 },
{ 25289, 10, -4 },
{ -24343, 10, -4 },
{ 2336, 10, -4 },
{ 21131, 10, -4 },
{ 211, 10, -3 },
{ 7336, 10, -4 },
{ 2336, 10, -4 },
{ 72336, 10, -4 },
{ 32336, 10, -4 },
{ 77336, 10, -4 },
{ 92336, 10, -4 },
{ 72336, 10, -4 },
{ 92336, 10, -4 },
{ 147336, 10, -4 },
{ 77336, 10, -4 },
{ 77336, 10, -4 },
{ 142336, 10, -4 },
{ 142336, 10, -4 },
{ 147336, 10, -4 },
{ 142336, 10, -4 },
{ 147336, 10, -4 },
{ 72336, 10, -4 },
{ 72336, 10, -4 },
{ 72336, 10, -4 },
{ 77336, 10, -4 },
{ 77336, 10, -4 },
{ 142336, 10, -4 },
{ 147336, 10, -4 },
{ 118675, 10, -4 },
{ 112336, 10, -4 },
{ 47391, 10, -4 },
{ 107336, 10, -4 },
{ 142336, 10, -4 },
{ 53972, 10, -4 },
{ 112336, 10, -4 },
{ 177336, 10, -4 },
{ 112336, 10, -4 },
{ 127336, 10, -4 },
{ 107336, 10, -4 },
{ 92336, 10, -4 },
{ 112336, 10, -4 },
{ 127336, 10, -4 },
{ -13149, 10, -3 },
{ -138181, 10, -4 },
{ -146272, 10, -4 },
{ -147317, 10, -4 },
{ -143732, 10, -4 },
{ -153732, 10, -4 },
{ -138301, 10, -4 },
{ -156822, 10, -4 },
{ -132423, 10, -4 },
{ -148732, 10, -4 },
{ -136044, 10, -4 },
{ -121545, 10, -4 },
{ -148246, 10, -4 },
{ -126098, 10, -4 },
{ -137854, 10, -4 },
{ -140111, 10, -4 },
{ -131131, 10, -4 },
{ -154124, 10, -4 },
{ -122031, 10, -4 },
{ -107532, 10, -4 },
{ -129052, 10, -4 },
{ -120221, 10, -4 },
{ -164069, 10, -4 },
{ -65658, 10, -4 },
{ -101654, 10, -4 },
{ -119542, 10, -4 },
{ -64613, 10, -4 },
{ -8044, 10, -3 },
{ -73748, 10, -4 },
{ -103465, 10, -4 },
{ -112086, 10, -4 },
{ -89452, 10, -4 },
{ -169947, 10, -4 },
{ -79507, 10, -4 },
{ -105722, 10, -4 },
{ -117462, 10, -4 },
{ -58227, 10, -4 },
{ 2336, 10, -4 },
{ -9533, 10, -3 },
{ -5754, 10, -4 },
{ -2664, 10, -4 },
{ 7336, 10, -4 },
{ -107952, 10, -4 },
{ -124894, 10, -4 },
{ -99844, 10, -4 },
{ 2336, 10, -4 },
{ 19937, 10, -4 },
{ 27368, 10, -4 },
{ -41285, 10, -4 },
{ -105873, 10, -4 },
{ -122815, 10, -4 },
{ -113304, 10, -4 },
{ 2336, 10, -4 },
{ 36879, 10, -4 },
{ -31774, 10, -4 },
{ -7664, 10, -4 },
{ 7336, 10, -4 },
{ 32721, 10, -4 },
{ -12664, 10, -4 },
{ -14832, 10, -4 },
{ 30642, 10, -4 },
{ 7336, 10, -4 },
{ -12753, 10, -4 },
{ -7401, 10, -4 },
{ 17336, 10, -4 },
{ 9541, 10, -4 },
{ 38073, 10, -4 },
{ -22664, 10, -4 },
{ 2336, 10, -4 },
{ -20184, 10, -4 },
{ 19052, 10, -4 },
{ 22336, 10, -4 },
{ 2336, 10, -4 },
{ 7462, 10, -4 },
{ -7664, 10, -4 },
{ -12664, 10, -4 },
{ -18105, 10, -4 },
{ 7336, 10, -4 },
{ 30996, 10, -4 },
{ 14894, 10, -4 },
{ -22664, 10, -4 },
{ -7664, 10, -4 },
{ 7336, 10, -4 },
{ 17336, 10, -4 },
{ 2336, 10, -4 },
{ 77336, 10, -4 },
{ 22336, 10, -4 },
{ 87336, 10, -4 },
{ 72336, 10, -4 },
{ 92336, 10, -4 },
{ 87336, 10, -4 },
{ 72336, 10, -4 },
{ 62336, 10, -4 },
{ 77336, 10, -4 },
{ 57336, 10, -4 },
{ 77336, 10, -4 },
{ 87336, 10, -4 },
{ 47336, 10, -4 },
{ 62336, 10, -4 },
{ 87336, 10, -4 },
{ 72336, 10, -4 },
{ 147336, 10, -4 },
{ 157336, 10, -4 },
{ 142336, 10, -4 },
{ 162336, 10, -4 },
{ 42336, 10, -4 },
{ 57336, 10, -4 },
{ 132336, 10, -4 },
{ 92336, 10, -4 },
{ 47336, 10, -4 },
{ 142336, 10, -4 },
{ 147336, 10, -4 },
{ 157336, 10, -4 },
{ 142336, 10, -4 },
{ 147336, 10, -4 },
{ 162336, 10, -4 },
{ 72336, 10, -4 },
{ 147336, 10, -4 },
{ 147336, 10, -4 },
{ 172336, 10, -4 },
{ 157336, 10, -4 },
{ 127336, 10, -4 },
{ 127336, 10, -4 },
{ 142336, 10, -4 },
{ 102336, 10, -4 },
{ 87336, 10, -4 },
{ 157336, 10, -4 },
{ 132336, 10, -4 },
{ 77336, 10, -4 },
{ 142336, 10, -4 },
{ 142336, 10, -4 },
{ 72336, 10, -4 },
{ 72336, 10, -4 },
{ 172336, 10, -4 },
{ 157336, 10, -4 },
{ 77336, 10, -4 },
{ 62336, 10, -4 },
{ 132336, 10, -4 },
{ 62336, 10, -4 },
{ 77336, 10, -4 },
{ 57336, 10, -4 },
{ 72336, 10, -4 },
{ 87336, 10, -4 },
{ 107336, 10, -4 },
{ 92336, 10, -4 },
{ 87336, 10, -4 },
{ 77336, 10, -4 },
{ 127336, 10, -4 },
{ 77336, 10, -4 },
{ 162336, 10, -4 },
{ 147336, 10, -4 },
{ 77336, 10, -4 },
{ 102336, 10, -4 },
{ 147336, 10, -4 },
{ 72336, 10, -4 },
{ 62336, 10, -4 },
{ 127336, 10, -4 },
{ 72336, 10, -4 },
{ 92336, 10, -4 },
{ 92336, 10, -4 },
{ 157336, 10, -4 },
{ 47336, 10, -4 },
{ 62336, 10, -4 },
{ 117336, 10, -4 },
{ 87336, 10, -4 },
{ 142336, 10, -4 },
{ 102336, 10, -4 },
{ 142336, 10, -4 },
{ 57336, 10, -4 },
{ 162336, 10, -4 },
{ 132336, 10, -4 },
{ 102336, 10, -4 },
{ 87336, 10, -4 },
{ 127336, 10, -4 },
{ 147336, 10, -4 },
{ 61404, 10, -4 },
{ 107336, 10, -4 },
{ 92336, 10, -4 },
{ 117336, 10, -4 },
{ 102336, 10, -4 },
{ 172336, 10, -4 },
{ 147336, 10, -4 },
{ 45312, 10, -4 },
{ 117336, 10, -4 },
{ 157336, 10, -4 },
{ 102336, 10, -4 },
{ 142336, 10, -4 },
{ 162336, 10, -4 },
{ 117336, 10, -4 },
{ 172336, 10, -4 },
{ 157336, 10, -4 },
{ 177336, 10, -4 },
{ 162336, 10, -4 },
{ 172336, 10, -4 },
{ -128113, 10, -4 },
{ -133165, 10, -4 },
{ -141281, 10, -4 },
{ -152472, 10, -4 },
{ -14692, 10, -3 },
{ -149233, 10, -4 },
{ -153381, 10, -4 },
{ -137608, 10, -4 },
{ -153084, 10, -4 },
{ -159797, 10, -4 },
{ -132134, 10, -4 },
{ -162486, 10, -4 },
{ -159922, 10, -4 },
{ -152881, 10, -4 },
{ -144583, 10, -4 },
{ -133522, 10, -4 },
{ -146537, 10, -4 },
{ -153818, 10, -4 },
{ -119932, 10, -4 },
{ -128067, 10, -4 },
{ -148088, 10, -4 },
{ -155833, 10, -4 },
{ -148551, 10, -4 },
{ -121122, 10, -4 },
{ -128047, 10, -4 },
{ -121599, 10, -4 },
{ -110054, 10, -4 },
{ -127763, 10, -4 },
{ -115205, 10, -4 },
{ -116576, 10, -4 },
{ -125236, 10, -4 },
{ -16236, 10, -3 },
{ -169641, 10, -4 },
{ -67263, 10, -4 },
{ -96514, 10, -4 },
{ -97348, 10, -4 },
{ -113345, 10, -4 },
{ -118679, 10, -4 },
{ -58548, 10, -4 },
{ -62697, 10, -4 },
{ -84588, 10, -4 },
{ -85456, 10, -4 },
{ -70648, 10, -4 },
{ -78764, 10, -4 },
{ -112734, 10, -4 },
{ -10592, 10, -3 },
{ -111438, 10, -4 },
{ -95618, 10, -4 },
{ -171656, 10, -4 },
{ -164374, 10, -4 },
{ -89875, 10, -4 },
{ -14238, 10, -3 },
{ -135195, 10, -4 },
{ -110862, 10, -4 },
{ -110029, 10, -4 },
{ 786, 10, -3 },
{ -90314, 10, -4 },
{ -98974, 10, -4 },
{ -100346, 10, -4 },
{ -8854, 10, -4 },
{ -11418, 10, -4 },
{ -8728, 10, -4 },
{ -2016, 10, -4 },
{ 6688, 10, -4 },
{ 13401, 10, -4 },
{ -183536, 10, -4 },
{ -182414, 10, -4 },
{ -103344, 10, -4 },
{ -13079, 10, -3 },
{ -47427, 10, -4 },
{ 31976, 10, -4 },
{ -4617, 10, -3 },
{ -38374, 10, -4 },
{ -99976, 10, -4 },
{ -127422, 10, -4 },
{ 13536, 10, -4 },
{ -764, 10, -4 },
{ 41764, 10, -4 },
{ 33968, 10, -4 },
{ -100267, 10, -4 },
{ 19393, 10, -4 },
{ -1349, 10, -3 },
{ -6587, 10, -4 },
{ -25632, 10, -4 },
{ -6838, 10, -4 },
{ -1374, 10, -3 },
{ -1944, 10, -3 },
{ -115833, 10, -4 },
{ 26034, 10, -4 },
{ -764, 10, -4 },
{ 10436, 10, -4 },
{ 50207, 10, -4 },
{ -7005, 10, -4 },
{ -9468, 10, -4 },
{ 1626, 10, -3 },
{ 23162, 10, -4 },
{ 16524, 10, -4 },
{ 1083, 10, -3 },
{ 33924, 10, -4 },
{ 4268, 10, -3 },
{ 42222, 10, -4 },
{ 3399, 10, -4 },
{ -25933, 10, -4 },
{ -2347, 10, -3 },
{ 2126, 10, -3 },
{ 2672, 10, -3 },
{ -764, 10, -4 },
{ 10436, 10, -4 },
{ 1714, 10, -4 },
{ 4177, 10, -4 },
{ -1349, 10, -3 },
{ -6587, 10, -4 },
{ -6464, 10, -4 },
{ -33864, 10, -4 },
{ -22664, 10, -4 },
{ -28864, 10, -4 },
{ -22664, 10, -4 },
{ -2295, 10, -4 },
{ -4564, 10, -4 },
{ -13033, 10, -4 },
{ -764, 10, -4 },
{ 10436, 10, -4 },
{ -31433, 10, -4 },
{ 25627, 10, -4 },
{ 1626, 10, -3 },
{ 23162, 10, -4 },
{ 6918, 10, -4 },
{ 69236, 10, -4 },
{ 80436, 10, -4 },
{ 8626, 10, -3 },
{ 93162, 10, -4 },
{ 97086, 10, -4 },
{ 97086, 10, -4 },
{ 35436, 10, -4 },
{ 35436, 10, -4 },
{ 80436, 10, -4 },
{ 82587, 10, -4 },
{ 82587, 10, -4 },
{ 69236, 10, -4 },
{ 63413, 10, -4 },
{ 5651, 10, -3 },
{ 98536, 10, -4 },
{ 69236, 10, -4 },
{ 80436, 10, -4 },
{ 44236, 10, -4 },
{ 68536, 10, -4 },
{ 93162, 10, -4 },
{ 8626, 10, -3 },
{ 150436, 10, -4 },
{ 15626, 10, -3 },
{ 163162, 10, -4 },
{ 148536, 10, -4 },
{ 156136, 10, -4 },
{ 135436, 10, -4 },
{ 36136, 10, -4 },
{ 60436, 10, -4 },
{ 89236, 10, -4 },
{ 98536, 10, -4 },
{ 150436, 10, -4 },
{ 150436, 10, -4 },
{ 80436, 10, -4 },
{ 74236, 10, -4 },
{ 139236, 10, -4 },
{ 163162, 10, -4 },
{ 15626, 10, -3 },
{ 148536, 10, -4 },
{ 165436, 10, -4 },
{ 69236, 10, -4 },
{ 141136, 10, -4 },
{ 172336, 10, -4 },
{ 178536, 10, -4 },
{ 172336, 10, -4 },
{ 162706, 10, -4 },
{ 154236, 10, -4 },
{ 151967, 10, -4 },
{ 121967, 10, -4 },
{ 124236, 10, -4 },
{ 132706, 10, -4 },
{ 132706, 10, -4 },
{ 124236, 10, -4 },
{ 121967, 10, -4 },
{ 139236, 10, -4 },
{ 150436, 10, -4 },
{ 105436, 10, -4 },
{ 81136, 10, -4 },
{ 139236, 10, -4 },
{ 163536, 10, -4 },
{ 12651, 10, -3 },
{ 133413, 10, -4 },
{ 80436, 10, -4 },
{ 148536, 10, -4 },
{ 78536, 10, -4 },
{ 172336, 10, -4 },
{ 178536, 10, -4 },
{ 172336, 10, -4 },
{ 151967, 10, -4 },
{ 154236, 10, -4 },
{ 162706, 10, -4 },
{ 63413, 10, -4 },
{ 5651, 10, -3 },
{ 12651, 10, -3 },
{ 133413, 10, -4 },
{ 80436, 10, -4 },
{ 62336, 10, -4 },
{ 56136, 10, -4 },
{ 62336, 10, -4 },
{ 150436, 10, -4 },
{ 63536, 10, -4 },
{ 69236, 10, -4 },
{ 93162, 10, -4 },
{ 8626, 10, -3 },
{ 36136, 10, -4 },
{ 93162, 10, -4 },
{ 8626, 10, -3 },
{ 113536, 10, -4 },
{ 89236, 10, -4 },
{ 69236, 10, -4 },
{ 80436, 10, -4 },
{ 133162, 10, -4 },
{ 12626, 10, -3 },
{ 156967, 10, -4 },
{ 165436, 10, -4 },
{ 167706, 10, -4 },
{ 69236, 10, -4 },
{ 69236, 10, -4 },
{ 80436, 10, -4 },
{ 150436, 10, -4 },
{ 80436, 10, -4 },
{ 63413, 10, -4 },
{ 5651, 10, -3 },
{ 8651, 10, -3 },
{ 93413, 10, -4 },
{ 139236, 10, -4 },
{ 15626, 10, -3 },
{ 163162, 10, -4 },
{ 47336, 10, -4 },
{ 41136, 10, -4 },
{ 47336, 10, -4 },
{ 56967, 10, -4 },
{ 65436, 10, -4 },
{ 67706, 10, -4 },
{ 11151, 10, -3 },
{ 118413, 10, -4 },
{ 168536, 10, -4 },
{ 93162, 10, -4 },
{ 8626, 10, -3 },
{ 108162, 10, -4 },
{ 10126, 10, -3 },
{ 148536, 10, -4 },
{ 150436, 10, -4 },
{ 163413, 10, -4 },
{ 15651, 10, -3 },
{ 12651, 10, -3 },
{ 133413, 10, -4 },
{ 105436, 10, -4 },
{ 81136, 10, -4 },
{ 113307, 10, -4 },
{ 118675, 10, -4 },
{ 133162, 10, -4 },
{ 12626, 10, -3 },
{ 106136, 10, -4 },
{ 113536, 10, -4 },
{ 43242, 10, -4 },
{ 67468, 10, -4 },
{ 113536, 10, -4 },
{ 113536, 10, -4 },
{ 89236, 10, -4 },
{ 11151, 10, -3 },
{ 118413, 10, -4 },
{ 98536, 10, -4 },
{ 139236, 10, -4 },
{ 150436, 10, -4 },
{ 39648, 10, -4 },
{ 15626, 10, -3 },
{ 163162, 10, -4 },
{ 106136, 10, -4 },
{ 183536, 10, -4 },
{ 174236, 10, -4 },
{ 104236, 10, -4 },
{ 115436, 10, -4 },
{ 106136, 10, -4 },
{ 130436, 10, -4 },
{ 104236, 10, -4 },
{ 113536, 10, -4 },
{ 89236, 10, -4 },
{ 175436, 10, -4 },
{ 151136, 10, -4 },
{ 144236, 10, -4 },
{ 183536, 10, -4 },
{ 159236, 10, -4 },
{ 115436, 10, -4 },
{ 106136, 10, -4 },
{ 130436, 10, -4 },
{ 183536, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
101,
101,
104,
104,
113,
117,
119,
123,
126,
132,
133,
136,
144,
148,
148,
150,
155,
156,
160,
162,
163,
165,
172,
173,
174,
178,
185,
195,
198,
204,
207,
207,
208,
210,
211,
214,
216,
218,
219,
221,
221,
224,
226,
229,
230,
237,
238,
239,
241,
242,
244,
252,
254,
256,
257,
259,
266,
272,
272,
280,
281,
284,
285,
289,
290,
294,
300,
300,
302,
303,
304,
305
},
aid2 {
281,
295,
288,
295,
124,
127,
61,
62,
134,
63,
66,
149,
65,
155,
156,
158,
162,
163,
71,
164,
164,
70,
72,
74,
73,
75,
76,
77,
78,
80,
210,
211,
82,
218,
219,
87,
84,
222,
222,
237,
238,
90,
89,
85,
88,
256,
257,
39,
92,
91,
95,
94,
96,
265,
265,
93,
97,
284,
285,
98,
288,
289,
290,
292,
292,
103,
302,
303,
304,
305,
306,
306
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 107, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 65
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 63
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 138
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07FFE00000000000000000000000000000162C58B163060
C183000000000001D400001E00100800000D3CE19E063F9E97C99200A80335F77C0002802DB132
A009D981BE78888A7E3EC2D9339470002EF613D8D827BFDFA28E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(1S)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S)-1-[[(1S)-
1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S
)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-[[(
1S,2R)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxypheny
l)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-guani
dino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3
-methyl-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-h
ydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl
]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethy
l)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-
2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanid
ino-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-carbo
xy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pyrrolidin-1-yl]-1-(hydroxymet
hyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-et
hyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-
2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]a
mino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carbox
y-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-pe
ntanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)
-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2
S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[
(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carbox
y-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl
]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]am
ino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-diox
obutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxop
ropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidami
do-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopro
pan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]a
mino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopenta
n-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-ca
rboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyr
rolidinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy
-1-oxopropan-2-yl]amino]-4-[[2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-6-am
ino-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-p
yrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]-2-pyrrol
idinyl]-oxomethyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidin
yl]-oxomethyl]amino]-1-oxoethyl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S
)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[
[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1
-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2<
I>S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-c
arbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo
pentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2
-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-
methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan
-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol
-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-met
hyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl
]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxop
ropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-y
l]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-c
arboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]a
mino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S
)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-
[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphe
nyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoyl]p
yrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-c
arbonyl]amino]acetyl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-
1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S
)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(
2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy
-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]
amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]ami
no]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo
butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopr
opan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamid
o-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxoprop
an-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]am
ino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan
-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-car
boxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-y
l]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopr
opan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2
S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carb
onyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-c
arboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-ox
opentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-
1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2
S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[
[(2S,3R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(4-h
ydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pe
ntan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-carbamimidamido-1-
oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-
3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-y
l]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pent
an-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-im
idazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-5-carbamimidamido-1-oxidanylid
ene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-
1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(4-hyd
roxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanyli
dene-propan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-1
,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]am
ino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanyl-1,5-bis(ox
idanylidene)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-
propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxida
nylidene)butan-2-yl]amino]-4-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-aza
nyl-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrroli
din-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidin-2-yl]carb
onylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]pyrrolidin-2-y
l]carbonylamino]ethanoylamino]-5-oxidanylidene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(1S)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S)-1-[[(1S)-
1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S
)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-[[(
1S,2R)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxypheny
l)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-keto-butyl]carbamoyl]-4-guan
idino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-
3-methyl-butyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-
hydroxybenzyl)-2-keto-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]car
bamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-e
thyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amin
o]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-
keto-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3
-carboxy-propyl]carbamoyl]pyrrolidino]-2-keto-1-methylol-ethyl]amino]-2-keto-1
-methyl-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-4-[[2-[[(2S)-1-[(2S
)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-
hydroxyphenyl)propanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]prolyl
]amino]-4-carboxy-butanoyl]amino]propanoyl]prolyl]amino]acetyl]amino]-5-keto-v
aleric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C194H294N54O58/c1-17-99(12)154(243-182(297)143-36
-25-73-246(143)187(302)115(196)80-104-37-47-110(252)48-38-104)184(299)227-125(
28-18-19-67-195)188(303)247-74-26-34-141(247)180(295)224-122(59-64-149(263)264
)158(273)217-102(15)186(301)245-72-24-33-140(245)179(294)213-90-147(260)218-12
0(58-63-148(261)262)163(278)238-136(88-152(269)270)168(283)216-101(14)157(272)
241-139(92-250)189(304)248-75-27-35-142(248)181(296)225-124(61-66-151(267)268)
165(280)223-123(60-65-150(265)266)166(281)228-127(77-95(4)5)170(285)236-134(86
-145(198)258)175(290)221-116(29-20-68-209-191(200)201)160(275)232-131(82-106-4
1-51-112(254)52-42-106)173(288)233-130(81-105-39-49-111(253)50-40-105)167(282)
215-100(13)156(271)240-138(91-249)178(293)231-126(76-94(2)3)169(284)220-117(30
-21-69-210-192(202)203)161(276)235-133(85-109-89-208-93-214-109)174(289)234-13
2(83-107-43-53-113(255)54-44-107)172(287)229-128(78-96(6)7)171(286)237-135(87-
146(199)259)176(291)230-129(79-97(8)9)177(292)242-153(98(10)11)183(298)244-155
(103(16)251)185(300)226-119(32-23-71-212-194(206)207)159(274)222-121(57-62-144
(197)257)164(279)219-118(31-22-70-211-193(204)205)162(277)239-137(190(305)306)
84-108-45-55-114(256)56-46-108/h37-56,89,93-103,115-143,153-155,249-256H,17-36
,57-88,90-92,195-196H2,1-16H3,(H2,197,257)(H2,198,258)(H2,199,259)(H,208,214)(
H,213,294)(H,215,282)(H,216,283)(H,217,273)(H,218,260)(H,219,279)(H,220,284)(H
,221,290)(H,222,274)(H,223,280)(H,224,295)(H,225,296)(H,226,300)(H,227,299)(H,
228,281)(H,229,287)(H,230,291)(H,231,293)(H,232,275)(H,233,288)(H,234,289)(H,2
35,276)(H,236,285)(H,237,286)(H,238,278)(H,239,277)(H,240,271)(H,241,272)(H,24
2,292)(H,243,297)(H,244,298)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269
,270)(H,305,306)(H4,200,201,209)(H4,202,203,210)(H4,204,205,211)(H4,206,207,21
2)/t99-,100-,101-,102-,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,
125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140
-,141-,142-,143-,153-,154-,155-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SSJGXNSABQPEKM-SBUIBGKBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -132, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4310.1783132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C194H294N54O58"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4311"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC
(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(
=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=
O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O
)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CN=CN6)C(=O)NC(CC7=CC=C(C
=C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)
O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8
)O)C(=O)O)NC(=O)C9CCCN9C(=O)C(CC1=CC=C(C=C1)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N
[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(
=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H]
(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)
N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C
(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O
)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@
@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=
O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H
](CC8=CC=C(C=C8)O)C(=O)O)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC1=CC=C(C=C1)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 183, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "4308.1716035"
}
},
count {
heavy-atom 306,
atom-chiral 37,
atom-chiral-def 37,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}