PC-Compounds ::= {
{
id {
id cid 16131065
},
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
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
4,
5,
6,
7,
8,
9,
10,
10,
11,
12,
13,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
21,
22,
23,
24,
24,
25,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
35,
35,
36,
37,
38,
39,
40,
41,
42,
42,
43,
44,
44,
45,
46,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
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,
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,
86,
87,
87,
88,
88,
89,
89,
89,
90,
90,
90,
91,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
95,
97,
97,
98,
98,
98,
99,
99,
99,
100,
100,
100,
101,
102,
102,
105,
105,
105,
107,
107,
107,
108,
108,
108,
109,
110,
110,
111,
111,
111,
113,
113,
113,
115,
115,
115,
116,
116,
116,
117,
118,
118,
118,
119,
119,
122,
122,
123,
123,
124,
124,
124,
125,
126,
126,
127,
127,
127,
128,
128,
129,
129,
131,
131,
131,
132,
132,
133,
133,
134,
134,
135,
135,
135,
137,
137,
137,
138,
138,
138,
140,
140,
140,
141,
141,
142,
142,
142,
143,
143,
144,
144,
144,
145,
145,
146,
146,
147,
147,
147,
150,
150,
150,
152,
152,
152,
153,
153,
153,
154,
154,
154,
155,
155,
156,
156,
157,
157,
157,
158,
158,
158,
159,
159,
159,
160,
160,
160,
163,
163,
163,
164,
164,
164,
165,
165,
165,
166,
166,
166,
167,
167,
167,
169,
169,
169,
170,
170,
170,
172,
172,
172,
173,
173,
173,
174,
174,
174,
176,
176,
176,
177,
177,
177,
178,
178,
178,
180,
180,
180,
181,
181,
181,
182,
182,
182,
183,
183,
183,
184,
184,
184,
185,
185,
185,
189,
189,
189,
191,
191,
192,
192,
192,
194,
194,
194,
195,
195,
196,
196,
196,
197,
197,
197,
198,
198,
198,
199,
199,
199,
200,
200,
200,
201,
201,
201,
202,
202,
203,
203,
203,
204,
204,
207,
207,
207,
208,
208,
208,
209,
209,
210,
210,
213,
213,
214,
214,
215,
215,
216,
216,
217,
217,
217,
218,
219,
221,
221,
221,
223,
223,
224,
224,
225,
225,
226,
226,
228,
228,
228,
229,
229,
230,
230,
230,
231,
231,
232,
232,
233,
233,
234,
234,
235,
236,
238,
238,
238,
239,
239,
239,
241,
242,
242,
243,
244,
244,
245,
245,
245,
246,
246,
247,
247,
248,
248,
249,
249,
250,
250
},
aid2 {
95,
96,
101,
104,
275,
103,
104,
106,
109,
112,
114,
292,
114,
117,
120,
121,
123,
310,
125,
130,
136,
337,
139,
143,
362,
148,
149,
151,
162,
398,
161,
168,
175,
422,
171,
175,
186,
187,
188,
190,
193,
206,
440,
205,
206,
211,
212,
219,
227,
237,
475,
237,
240,
476,
240,
241,
243,
251,
487,
91,
94,
95,
96,
99,
260,
97,
101,
264,
103,
107,
270,
102,
109,
271,
106,
280,
281,
110,
117,
284,
112,
115,
285,
120,
124,
293,
119,
125,
296,
121,
303,
304,
126,
139,
309,
130,
137,
313,
138,
149,
326,
140,
151,
328,
147,
161,
332,
148,
154,
334,
141,
179,
349,
153,
171,
360,
168,
169,
374,
167,
186,
385,
172,
188,
386,
176,
187,
387,
178,
190,
392,
173,
205,
397,
193,
201,
414,
179,
420,
421,
179,
425,
191,
428,
429,
203,
219,
432,
202,
220,
433,
204,
222,
434,
211,
217,
437,
212,
447,
448,
227,
228,
453,
220,
460,
461,
222,
462,
463,
229,
241,
470,
220,
471,
222,
472,
242,
243,
477,
244,
481,
482,
92,
96,
252,
93,
253,
254,
94,
255,
256,
257,
258,
97,
98,
259,
104,
261,
262,
100,
103,
263,
106,
265,
266,
102,
105,
267,
108,
268,
269,
111,
112,
272,
114,
273,
274,
110,
113,
276,
277,
278,
279,
116,
282,
283,
118,
120,
286,
121,
287,
288,
119,
122,
289,
290,
123,
291,
128,
129,
294,
295,
127,
130,
297,
126,
131,
298,
134,
299,
300,
132,
301,
133,
302,
135,
305,
306,
136,
307,
136,
308,
145,
146,
141,
311,
312,
142,
148,
314,
139,
143,
315,
144,
149,
316,
317,
318,
152,
319,
320,
157,
321,
158,
159,
322,
155,
323,
156,
324,
150,
151,
325,
163,
164,
327,
175,
329,
330,
160,
161,
331,
166,
168,
333,
162,
335,
162,
336,
338,
339,
340,
341,
342,
343,
344,
345,
346,
165,
347,
348,
350,
351,
352,
353,
354,
355,
170,
356,
357,
183,
358,
359,
171,
180,
361,
174,
193,
363,
191,
364,
365,
184,
187,
366,
177,
188,
367,
181,
369,
370,
185,
190,
368,
182,
371,
372,
186,
189,
373,
195,
375,
376,
198,
199,
378,
196,
197,
377,
206,
381,
382,
192,
379,
380,
194,
383,
384,
200,
388,
389,
390,
391,
202,
393,
394,
204,
395,
396,
209,
210,
399,
400,
401,
402,
403,
404,
405,
406,
407,
408,
409,
410,
212,
411,
412,
207,
211,
413,
415,
416,
205,
208,
417,
418,
419,
213,
423,
424,
214,
426,
427,
215,
430,
216,
431,
225,
226,
223,
224,
218,
435,
218,
436,
221,
227,
438,
439,
229,
237,
441,
442,
231,
443,
232,
444,
233,
445,
234,
446,
230,
240,
449,
450,
451,
238,
239,
452,
235,
454,
235,
455,
236,
456,
236,
457,
458,
459,
464,
465,
466,
467,
468,
469,
242,
473,
474,
244,
245,
478,
246,
479,
480,
247,
248,
249,
483,
250,
484,
251,
485,
251,
486
},
order {
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
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,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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 91,
above 49,
top 92,
bottom 96,
below 252,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 51,
top 98,
bottom 95,
below 259,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 99,
above 50,
top 100,
bottom 103,
below 263,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 102,
above 53,
top 105,
bottom 101,
below 267,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 52,
top 111,
bottom 112,
below 272,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 110,
above 55,
top 113,
bottom 109,
below 276,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 115,
above 56,
top 118,
bottom 120,
below 286,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 119,
above 58,
top 123,
bottom 117,
below 291,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 124,
above 57,
top 127,
bottom 130,
below 297,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 126,
above 60,
top 131,
bottom 125,
below 298,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 137,
above 61,
top 142,
bottom 148,
below 314,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 138,
above 62,
top 143,
bottom 139,
below 315,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 140,
above 63,
top 144,
bottom 149,
below 316,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 143,
above 20,
top 138,
bottom 157,
below 321,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 147,
above 64,
top 150,
bottom 151,
below 325,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 153,
above 67,
top 160,
bottom 161,
below 331,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 154,
above 65,
top 166,
bottom 168,
below 333,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 167,
above 69,
top 180,
bottom 171,
below 361,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 169,
above 68,
top 174,
bottom 193,
below 363,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 172,
above 70,
top 184,
bottom 187,
below 366,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 173,
above 73,
top 177,
bottom 188,
below 367,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 176,
above 71,
top 185,
bottom 190,
below 368,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 178,
above 72,
top 189,
bottom 186,
below 373,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 201,
above 74,
top 207,
bottom 211,
below 413,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 203,
above 78,
top 208,
bottom 205,
below 417,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 217,
above 81,
top 221,
bottom 227,
below 438,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 228,
above 83,
top 230,
bottom 240,
below 449,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 244,
above 90,
top 245,
bottom 243,
below 478,
parity counterclockwise,
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
},
conformers {
{
x {
{ 145862, 10, -4 },
{ 147286, 10, -4 },
{ 153294, 10, -4 },
{ 113172, 10, -4 },
{ 155946, 10, -4 },
{ 130114, 10, -4 },
{ 129965, 10, -4 },
{ 173509, 10, -4 },
{ 183267, 10, -4 },
{ 169351, 10, -4 },
{ 152409, 10, -4 },
{ 20412, 10, -3 },
{ 210587, 10, -4 },
{ 191336, 10, -4 },
{ 214824, 10, -4 },
{ 224335, 10, -4 },
{ 197953, 10, -4 },
{ 236568, 10, -4 },
{ 254946, 10, -4 },
{ 26565, 10, -3 },
{ 170632, 10, -4 },
{ 275161, 10, -4 },
{ 305772, 10, -4 },
{ 241254, 10, -4 },
{ 325987, 10, -4 },
{ 143312, 10, -4 },
{ 179292, 10, -4 },
{ 356598, 10, -4 },
{ 161972, 10, -4 },
{ 366108, 10, -4 },
{ 400877, 10, -4 },
{ 436841, 10, -4 },
{ 402071, 10, -4 },
{ 115991, 10, -4 },
{ 151972, 10, -4 },
{ 435646, 10, -4 },
{ 134651, 10, -4 },
{ 88671, 10, -4 },
{ 405345, 10, -4 },
{ 437726, 10, -4 },
{ 6135, 10, -3 },
{ 6135, 10, -3 },
{ 5269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 436531, 10, -4 },
{ 472495, 10, -4 },
{ 484969, 10, -4 },
{ 12892, 10, -3 },
{ 138626, 10, -4 },
{ 141704, 10, -4 },
{ 165946, 10, -4 },
{ 168157, 10, -4 },
{ 138626, 10, -4 },
{ 19253, 10, -3 },
{ 193267, 10, -4 },
{ 215273, 10, -4 },
{ 218983, 10, -4 },
{ 208278, 10, -4 },
{ 243356, 10, -4 },
{ 187953, 10, -4 },
{ 269809, 10, -4 },
{ 294182, 10, -4 },
{ 320635, 10, -4 },
{ 160632, 10, -4 },
{ 259104, 10, -4 },
{ 345008, 10, -4 },
{ 133312, 10, -4 },
{ 371461, 10, -4 },
{ 419899, 10, -4 },
{ 40623, 10, -3 },
{ 385129, 10, -4 },
{ 424057, 10, -4 },
{ 105991, 10, -4 },
{ 270694, 10, -4 },
{ 253752, 10, -4 },
{ 362835, 10, -4 },
{ 420784, 10, -4 },
{ 451703, 10, -4 },
{ 386015, 10, -4 },
{ 78671, 10, -4 },
{ 416934, 10, -4 },
{ 5135, 10, -3 },
{ 468645, 10, -4 },
{ 380662, 10, -4 },
{ 441884, 10, -4 },
{ 457056, 10, -4 },
{ 369072, 10, -4 },
{ 455553, 10, -4 },
{ 459711, 10, -4 },
{ 129965, 10, -4 },
{ 12083, 10, -3 },
{ 114139, 10, -4 },
{ 119139, 10, -4 },
{ 136352, 10, -4 },
{ 138626, 10, -4 },
{ 134272, 10, -4 },
{ 124762, 10, -4 },
{ 147286, 10, -4 },
{ 147286, 10, -4 },
{ 151215, 10, -4 },
{ 158646, 10, -4 },
{ 155946, 10, -4 },
{ 122683, 10, -4 },
{ 156567, 10, -4 },
{ 138626, 10, -4 },
{ 174606, 10, -4 },
{ 163998, 10, -4 },
{ 175588, 10, -4 },
{ 185099, 10, -4 },
{ 174606, 10, -4 },
{ 183267, 10, -4 },
{ 187178, 10, -4 },
{ 161919, 10, -4 },
{ 201927, 10, -4 },
{ 196688, 10, -4 },
{ 202041, 10, -4 },
{ 201927, 10, -4 },
{ 209472, 10, -4 },
{ 210587, 10, -4 },
{ 198767, 10, -4 },
{ 210587, 10, -4 },
{ 207393, 10, -4 },
{ 206613, 10, -4 },
{ 226414, 10, -4 },
{ 235925, 10, -4 },
{ 206613, 10, -4 },
{ 210587, 10, -4 },
{ 219247, 10, -4 },
{ 197953, 10, -4 },
{ 238004, 10, -4 },
{ 219247, 10, -4 },
{ 227908, 10, -4 },
{ 215273, 10, -4 },
{ 247514, 10, -4 },
{ 227908, 10, -4 },
{ 179292, 10, -4 },
{ 260298, 10, -4 },
{ 252867, 10, -4 },
{ 286751, 10, -4 },
{ 249593, 10, -4 },
{ 179292, 10, -4 },
{ 258219, 10, -4 },
{ 28883, 10, -3 },
{ 223933, 10, -4 },
{ 215273, 10, -4 },
{ 311124, 10, -4 },
{ 170632, 10, -4 },
{ 27724, 10, -3 },
{ 309045, 10, -4 },
{ 303693, 10, -4 },
{ 170632, 10, -4 },
{ 337577, 10, -4 },
{ 151972, 10, -4 },
{ 232594, 10, -4 },
{ 223933, 10, -4 },
{ 248708, 10, -4 },
{ 29834, 10, -3 },
{ 281398, 10, -4 },
{ 339656, 10, -4 },
{ 328066, 10, -4 },
{ 232594, 10, -4 },
{ 316476, 10, -4 },
{ 299534, 10, -4 },
{ 349166, 10, -4 },
{ 151972, 10, -4 },
{ 36195, 10, -3 },
{ 143312, 10, -4 },
{ 124651, 10, -4 },
{ 351245, 10, -4 },
{ 354519, 10, -4 },
{ 417819, 10, -4 },
{ 431488, 10, -4 },
{ 124651, 10, -4 },
{ 170632, 10, -4 },
{ 396719, 10, -4 },
{ 440999, 10, -4 },
{ 38305, 10, -3 },
{ 261183, 10, -4 },
{ 359871, 10, -4 },
{ 115991, 10, -4 },
{ 44843, 10, -3 },
{ 143312, 10, -4 },
{ 425251, 10, -4 },
{ 389288, 10, -4 },
{ 37354, 10, -3 },
{ 408309, 10, -4 },
{ 429409, 10, -4 },
{ 390482, 10, -4 },
{ 39464, 10, -3 },
{ 360756, 10, -4 },
{ 434761, 10, -4 },
{ 115991, 10, -4 },
{ 391367, 10, -4 },
{ 367302, 10, -4 },
{ 457941, 10, -4 },
{ 446351, 10, -4 },
{ 115991, 10, -4 },
{ 107331, 10, -4 },
{ 399992, 10, -4 },
{ 97331, 10, -4 },
{ 442193, 10, -4 },
{ 418704, 10, -4 },
{ 383935, 10, -4 },
{ 426136, 10, -4 },
{ 143312, 10, -4 },
{ 97331, 10, -4 },
{ 409194, 10, -4 },
{ 365223, 10, -4 },
{ 376813, 10, -4 },
{ 88671, 10, -4 },
{ 407424, 10, -4 },
{ 88671, 10, -4 },
{ 401762, 10, -4 },
{ 372655, 10, -4 },
{ 384244, 10, -4 },
{ 7001, 10, -3 },
{ 382165, 10, -4 },
{ 430294, 10, -4 },
{ 459135, 10, -4 },
{ 7001, 10, -3 },
{ 378583, 10, -4 },
{ 392252, 10, -4 },
{ 403842, 10, -4 },
{ 88671, 10, -4 },
{ 8001, 10, -3 },
{ 6135, 10, -3 },
{ 4269, 10, -3 },
{ 432373, 10, -4 },
{ 4269, 10, -3 },
{ 38482, 10, -3 },
{ 39641, 10, -3 },
{ 8001, 10, -3 },
{ 7135, 10, -3 },
{ 3869, 10, -2 },
{ 7135, 10, -3 },
{ 6135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 443963, 10, -4 },
{ 453473, 10, -4 },
{ 465063, 10, -4 },
{ 467142, 10, -4 },
{ 476653, 10, -4 },
{ 478732, 10, -4 },
{ 471301, 10, -4 },
{ 488243, 10, -4 },
{ 47338, 10, -3 },
{ 490322, 10, -4 },
{ 48289, 10, -3 },
{ 135165, 10, -4 },
{ 12393, 10, -3 },
{ 115814, 10, -4 },
{ 10999, 10, -3 },
{ 109123, 10, -4 },
{ 113475, 10, -4 },
{ 121055, 10, -4 },
{ 132983, 10, -4 },
{ 143995, 10, -4 },
{ 123899, 10, -4 },
{ 118566, 10, -4 },
{ 141917, 10, -4 },
{ 140415, 10, -4 },
{ 153392, 10, -4 },
{ 149406, 10, -4 },
{ 163253, 10, -4 },
{ 150818, 10, -4 },
{ 153281, 10, -4 },
{ 171316, 10, -4 },
{ 169446, 10, -4 },
{ 169237, 10, -4 },
{ 169747, 10, -4 },
{ 167284, 10, -4 },
{ 111883, 10, -4 },
{ 183809, 10, -4 },
{ 168406, 10, -4 },
{ 174606, 10, -4 },
{ 180806, 10, -4 },
{ 133256, 10, -4 },
{ 143995, 10, -4 },
{ 186315, 10, -4 },
{ 180981, 10, -4 },
{ 191241, 10, -4 },
{ 198636, 10, -4 },
{ 196558, 10, -4 },
{ 197551, 10, -4 },
{ 202884, 10, -4 },
{ 199806, 10, -4 },
{ 195821, 10, -4 },
{ 21408, 10, -3 },
{ 168062, 10, -4 },
{ 220642, 10, -4 },
{ 201644, 10, -4 },
{ 204107, 10, -4 },
{ 220272, 10, -4 },
{ 206613, 10, -4 },
{ 234636, 10, -4 },
{ 204492, 10, -4 },
{ 200507, 10, -4 },
{ 205218, 10, -4 },
{ 219247, 10, -4 },
{ 209567, 10, -4 },
{ 212885, 10, -4 },
{ 237141, 10, -4 },
{ 231807, 10, -4 },
{ 219247, 10, -4 },
{ 233277, 10, -4 },
{ 242067, 10, -4 },
{ 213535, 10, -4 },
{ 248377, 10, -4 },
{ 25371, 10, -3 },
{ 193322, 10, -4 },
{ 179292, 10, -4 },
{ 264906, 10, -4 },
{ 285462, 10, -4 },
{ 24873, 10, -3 },
{ 243397, 10, -4 },
{ 181413, 10, -4 },
{ 185398, 10, -4 },
{ 25693, 10, -3 },
{ 282933, 10, -4 },
{ 223933, 10, -4 },
{ 209904, 10, -4 },
{ 312413, 10, -4 },
{ 271098, 10, -4 },
{ 314942, 10, -4 },
{ 292893, 10, -4 },
{ 168512, 10, -4 },
{ 164526, 10, -4 },
{ 343473, 10, -4 },
{ 321924, 10, -4 },
{ 151972, 10, -4 },
{ 166001, 10, -4 },
{ 237963, 10, -4 },
{ 223933, 10, -4 },
{ 241937, 10, -4 },
{ 246792, 10, -4 },
{ 242812, 10, -4 },
{ 250624, 10, -4 },
{ 300256, 10, -4 },
{ 304237, 10, -4 },
{ 296424, 10, -4 },
{ 285547, 10, -4 },
{ 276791, 10, -4 },
{ 27725, 10, -3 },
{ 338793, 10, -4 },
{ 33346, 10, -3 },
{ 263711, 10, -4 },
{ 312328, 10, -4 },
{ 321084, 10, -4 },
{ 320625, 10, -4 },
{ 297618, 10, -4 },
{ 293638, 10, -4 },
{ 30145, 10, -3 },
{ 350029, 10, -4 },
{ 355363, 10, -4 },
{ 158078, 10, -4 },
{ 154092, 10, -4 },
{ 343719, 10, -4 },
{ 363239, 10, -4 },
{ 264361, 10, -4 },
{ 130021, 10, -4 },
{ 350383, 10, -4 },
{ 345049, 10, -4 },
{ 413212, 10, -4 },
{ 425592, 10, -4 },
{ 398008, 10, -4 },
{ 126772, 10, -4 },
{ 130757, 10, -4 },
{ 445884, 10, -4 },
{ 438088, 10, -4 },
{ 388947, 10, -4 },
{ 138681, 10, -4 },
{ 354122, 10, -4 },
{ 356586, 10, -4 },
{ 442534, 10, -4 },
{ 12136, 10, -3 },
{ 420365, 10, -4 },
{ 428162, 10, -4 },
{ 137206, 10, -4 },
{ 141191, 10, -4 },
{ 383539, 10, -4 },
{ 386002, 10, -4 },
{ 376068, 10, -4 },
{ 415291, 10, -4 },
{ 410837, 10, -4 },
{ 385596, 10, -4 },
{ 393393, 10, -4 },
{ 361619, 10, -4 },
{ 366952, 10, -4 },
{ 380522, 10, -4 },
{ 439647, 10, -4 },
{ 431851, 10, -4 },
{ 397115, 10, -4 },
{ 394652, 10, -4 },
{ 41816, 10, -3 },
{ 241254, 10, -4 },
{ 459857, 10, -4 },
{ 463837, 10, -4 },
{ 456025, 10, -4 },
{ 440287, 10, -4 },
{ 445062, 10, -4 },
{ 452416, 10, -4 },
{ 109791, 10, -4 },
{ 115991, 10, -4 },
{ 122191, 10, -4 },
{ 110431, 10, -4 },
{ 101961, 10, -4 },
{ 104231, 10, -4 },
{ 404878, 10, -4 },
{ 397082, 10, -4 },
{ 97331, 10, -4 },
{ 11136, 10, -3 },
{ 437307, 10, -4 },
{ 445104, 10, -4 },
{ 424601, 10, -4 },
{ 378187, 10, -4 },
{ 38065, 10, -3 },
{ 271983, 10, -4 },
{ 275301, 10, -4 },
{ 184662, 10, -4 },
{ 103437, 10, -4 },
{ 99451, 10, -4 },
{ 255041, 10, -4 },
{ 404308, 10, -4 },
{ 412105, 10, -4 },
{ 368732, 10, -4 },
{ 358228, 10, -4 },
{ 359327, 10, -4 },
{ 378102, 10, -4 },
{ 416176, 10, -4 },
{ 452992, 10, -4 },
{ 391911, 10, -4 },
{ 371366, 10, -4 },
{ 390141, 10, -4 },
{ 8404, 10, -3 },
{ 7538, 10, -3 },
{ 386773, 10, -4 },
{ 151972, 10, -4 },
{ 72131, 10, -4 },
{ 76116, 10, -4 },
{ 390963, 10, -4 },
{ 409738, 10, -4 },
{ 9404, 10, -3 },
{ 8001, 10, -3 },
{ 421542, 10, -4 },
{ 418223, 10, -4 },
{ 4269, 10, -3 },
{ 43151, 10, -3 },
{ 426177, 10, -4 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 378924, 10, -4 },
{ 397699, 10, -4 },
{ 8001, 10, -3 },
{ 65981, 10, -4 },
{ 382292, 10, -4 },
{ 65981, 10, -4 },
{ 473253, 10, -4 },
{ 469935, 10, -4 },
{ 376055, 10, -4 },
{ 386559, 10, -4 },
{ 3713, 10, -3 },
{ 2866, 10, -3 },
{ 3093, 10, -3 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 },
{ 446491, 10, -4 },
{ 461663, 10, -4 },
{ 364465, 10, -4 },
{ 454336, 10, -4 },
{ 45967, 10, -3 },
{ 55981, 10, -4 },
{ 2, 10, 0 },
{ 450945, 10, -4 },
{ 461246, 10, -4 },
{ 477516, 10, -4 },
{ 482849, 10, -4 },
{ 453814, 10, -4 },
{ 461, 10, -1 },
{ 465404, 10, -4 },
{ 49285, 10, -3 },
{ 468772, 10, -4 },
{ 496218, 10, -4 },
{ 490866, 10, -4 }
},
y {
{ -20212, 10, -4 },
{ -6665, 10, -4 },
{ -26903, 10, -4 },
{ -49045, 10, -4 },
{ -1665, 10, -4 },
{ -52646, 10, -4 },
{ 23335, 10, -4 },
{ -56758, 10, -4 },
{ 23335, 10, -4 },
{ -76321, 10, -4 },
{ -7272, 10, -3 },
{ -37706, 10, -4 },
{ -1665, 10, -4 },
{ -14542, 10, -4 },
{ -70652, 10, -4 },
{ -67562, 10, -4 },
{ 68335, 10, -4 },
{ 43335, 10, -4 },
{ -4851, 10, -3 },
{ -81455, 10, -4 },
{ 93335, 10, -4 },
{ -78365, 10, -4 },
{ -59313, 10, -4 },
{ 113335, 10, -4 },
{ -89168, 10, -4 },
{ 68335, 10, -4 },
{ 48335, 10, -4 },
{ -70116, 10, -4 },
{ 48335, 10, -4 },
{ -67026, 10, -4 },
{ -28411, 10, -4 },
{ -25832, 10, -4 },
{ -64447, 10, -4 },
{ 93335, 10, -4 },
{ 113335, 10, -4 },
{ 10204, 10, -4 },
{ 113335, 10, -4 },
{ 68335, 10, -4 },
{ -90701, 10, -4 },
{ 19985, 10, -4 },
{ 93335, 10, -4 },
{ 53335, 10, -4 },
{ 68335, 10, -4 },
{ 83335, 10, -4 },
{ 68335, 10, -4 },
{ 56021, 10, -4 },
{ 586, 10, -2 },
{ 117289, 10, -4 },
{ -1661, 10, -3 },
{ 8335, 10, -4 },
{ -39774, 10, -4 },
{ 13335, 10, -4 },
{ -40286, 10, -4 },
{ 38335, 10, -4 },
{ -50578, 10, -4 },
{ 8335, 10, -4 },
{ 78335, 10, -4 },
{ -51089, 10, -4 },
{ -18143, 10, -4 },
{ -61381, 10, -4 },
{ 83335, 10, -4 },
{ -61892, 10, -4 },
{ -72185, 10, -4 },
{ -72696, 10, -4 },
{ 78335, 10, -4 },
{ -28947, 10, -4 },
{ -82988, 10, -4 },
{ 83335, 10, -4 },
{ -83499, 10, -4 },
{ -22231, 10, -4 },
{ -44884, 10, -4 },
{ -60846, 10, -4 },
{ -2668, 10, -4 },
{ 78335, 10, -4 },
{ -16075, 10, -4 },
{ -12474, 10, -4 },
{ -40772, 10, -4 },
{ 23586, 10, -4 },
{ -39215, 10, -4 },
{ -15029, 10, -4 },
{ 83335, 10, -4 },
{ -7783, 10, -3 },
{ 78335, 10, -4 },
{ -42816, 10, -4 },
{ 1444, 10, -4 },
{ 39548, 10, -4 },
{ -55688, 10, -4 },
{ -11428, 10, -4 },
{ 62201, 10, -4 },
{ 81764, 10, -4 },
{ -6665, 10, -4 },
{ -2598, 10, -4 },
{ -10029, 10, -4 },
{ -1869, 10, -3 },
{ -23302, 10, -4 },
{ -1665, 10, -4 },
{ -33083, 10, -4 },
{ -36173, 10, -4 },
{ 13335, 10, -4 },
{ 23335, 10, -4 },
{ -36684, 10, -4 },
{ -43376, 10, -4 },
{ 8335, 10, -4 },
{ -45955, 10, -4 },
{ -53157, 10, -4 },
{ 28335, 10, -4 },
{ 8335, 10, -4 },
{ -59848, 10, -4 },
{ -46977, 10, -4 },
{ -43887, 10, -4 },
{ -1665, 10, -4 },
{ 13335, 10, -4 },
{ -34105, 10, -4 },
{ -6963, 10, -3 },
{ 13335, 10, -4 },
{ -31015, 10, -4 },
{ -47488, 10, -4 },
{ 23335, 10, -4 },
{ -54179, 10, -4 },
{ 8335, 10, -4 },
{ -21234, 10, -4 },
{ 28335, 10, -4 },
{ -6396, 10, -3 },
{ 83335, 10, -4 },
{ -5778, 10, -3 },
{ -5469, 10, -3 },
{ 93335, 10, -4 },
{ 38335, 10, -4 },
{ 23335, 10, -4 },
{ 78335, 10, -4 },
{ -44908, 10, -4 },
{ 43335, 10, -4 },
{ 28335, 10, -4 },
{ 98335, 10, -4 },
{ -41818, 10, -4 },
{ 38335, 10, -4 },
{ 78335, 10, -4 },
{ -64982, 10, -4 },
{ -58291, 10, -4 },
{ -65493, 10, -4 },
{ -32037, 10, -4 },
{ 68335, 10, -4 },
{ -74764, 10, -4 },
{ -55712, 10, -4 },
{ 93335, 10, -4 },
{ 108335, 10, -4 },
{ -75786, 10, -4 },
{ 83335, 10, -4 },
{ -68584, 10, -4 },
{ -85567, 10, -4 },
{ -69095, 10, -4 },
{ 63335, 10, -4 },
{ -76297, 10, -4 },
{ 83335, 10, -4 },
{ 98335, 10, -4 },
{ 113335, 10, -4 },
{ -77854, 10, -4 },
{ -52622, 10, -4 },
{ -49021, 10, -4 },
{ -66515, 10, -4 },
{ -79387, 10, -4 },
{ 108335, 10, -4 },
{ -92259, 10, -4 },
{ -88658, 10, -4 },
{ -63425, 10, -4 },
{ 93335, 10, -4 },
{ -86589, 10, -4 },
{ 78335, 10, -4 },
{ 78335, 10, -4 },
{ -53644, 10, -4 },
{ -79898, 10, -4 },
{ -32012, 10, -4 },
{ -9359, 10, -4 },
{ 68335, 10, -4 },
{ 53335, 10, -4 },
{ -47974, 10, -4 },
{ -6269, 10, -4 },
{ -70628, 10, -4 },
{ -19165, 10, -4 },
{ -96371, 10, -4 },
{ 63335, 10, -4 },
{ -1296, 10, -3 },
{ 98335, 10, -4 },
{ -38704, 10, -4 },
{ -41283, 10, -4 },
{ -73718, 10, -4 },
{ -35103, 10, -4 },
{ -19141, 10, -4 },
{ -77319, 10, -4 },
{ -57756, 10, -4 },
{ -50554, 10, -4 },
{ -35614, 10, -4 },
{ 83335, 10, -4 },
{ -31502, 10, -4 },
{ -103062, 10, -4 },
{ -987, 10, -3 },
{ -22742, 10, -4 },
{ 53335, 10, -4 },
{ 68335, 10, -4 },
{ -74229, 10, -4 },
{ 83335, 10, -4 },
{ -42305, 10, -4 },
{ 13805, 10, -4 },
{ -2481, 10, -3 },
{ 7113, 10, -4 },
{ 108335, 10, -4 },
{ 93335, 10, -4 },
{ 10714, 10, -4 },
{ -112844, 10, -4 },
{ -99972, 10, -4 },
{ 78335, 10, -4 },
{ -8092, 10, -3 },
{ 98335, 10, -4 },
{ 17406, 10, -4 },
{ -119535, 10, -4 },
{ -106663, 10, -4 },
{ 78335, 10, -4 },
{ -116445, 10, -4 },
{ 26676, 10, -4 },
{ -45906, 10, -4 },
{ 68335, 10, -4 },
{ -8337, 10, -4 },
{ 14316, 10, -4 },
{ 27187, 10, -4 },
{ 108335, 10, -4 },
{ 93335, 10, -4 },
{ 83335, 10, -4 },
{ 83335, 10, -4 },
{ 36458, 10, -4 },
{ 93335, 10, -4 },
{ 21007, 10, -4 },
{ 33879, 10, -4 },
{ 113335, 10, -4 },
{ 98335, 10, -4 },
{ 30788, 10, -4 },
{ 108335, 10, -4 },
{ 63335, 10, -4 },
{ 98335, 10, -4 },
{ 98335, 10, -4 },
{ 78335, 10, -4 },
{ 4933, 10, -3 },
{ 5242, 10, -3 },
{ 65291, 10, -4 },
{ 75073, 10, -4 },
{ 78163, 10, -4 },
{ 87944, 10, -4 },
{ 94636, 10, -4 },
{ 91035, 10, -4 },
{ 104417, 10, -4 },
{ 100816, 10, -4 },
{ 107507, 10, -4 },
{ -10042, 10, -4 },
{ 2772, 10, -4 },
{ 1046, 10, -4 },
{ -5422, 10, -4 },
{ -13674, 10, -4 },
{ -21211, 10, -4 },
{ -24586, 10, -4 },
{ -39148, 10, -4 },
{ 11435, 10, -4 },
{ -30034, 10, -4 },
{ -35957, 10, -4 },
{ 16435, 10, -4 },
{ -45839, 10, -4 },
{ 22258, 10, -4 },
{ 29161, 10, -4 },
{ -47524, 10, -4 },
{ -50834, 10, -4 },
{ -58415, 10, -4 },
{ 16435, 10, -4 },
{ -34221, 10, -4 },
{ 5235, 10, -4 },
{ -62171, 10, -4 },
{ -54591, 10, -4 },
{ -5511, 10, -3 },
{ -49951, 10, -4 },
{ -1665, 10, -4 },
{ -7865, 10, -4 },
{ -1665, 10, -4 },
{ 41435, 10, -4 },
{ 41435, 10, -4 },
{ -27966, 10, -4 },
{ -33889, 10, -4 },
{ -56642, 10, -4 },
{ 5235, 10, -4 },
{ 16435, 10, -4 },
{ -37155, 10, -4 },
{ -31231, 10, -4 },
{ 29161, 10, -4 },
{ 22258, 10, -4 },
{ -58328, 10, -4 },
{ -82386, 10, -4 },
{ 75235, 10, -4 },
{ -61638, 10, -4 },
{ -69218, 10, -4 },
{ -45024, 10, -4 },
{ 77135, 10, -4 },
{ -60754, 10, -4 },
{ 99161, 10, -4 },
{ 92258, 10, -4 },
{ 41435, 10, -4 },
{ 17135, 10, -4 },
{ -12079, 10, -4 },
{ -22292, 10, -4 },
{ -38769, 10, -4 },
{ -44692, 10, -4 },
{ 49535, 10, -4 },
{ 25235, 10, -4 },
{ -67446, 10, -4 },
{ -76716, 10, -4 },
{ -47958, 10, -4 },
{ -42035, 10, -4 },
{ 86435, 10, -4 },
{ 84535, 10, -4 },
{ -69131, 10, -4 },
{ -71558, 10, -4 },
{ -25897, 10, -4 },
{ -3182, 10, -3 },
{ 62509, 10, -4 },
{ 69411, 10, -4 },
{ -80828, 10, -4 },
{ -57628, 10, -4 },
{ 87135, 10, -4 },
{ 111435, 10, -4 },
{ -69721, 10, -4 },
{ -55828, 10, -4 },
{ -83651, 10, -4 },
{ -78249, 10, -4 },
{ 69161, 10, -4 },
{ 62258, 10, -4 },
{ -74381, 10, -4 },
{ -66631, 10, -4 },
{ 77135, 10, -4 },
{ 75235, 10, -4 },
{ 95235, 10, -4 },
{ 119535, 10, -4 },
{ 40235, 10, -4 },
{ -71958, 10, -4 },
{ -7977, 10, -3 },
{ -83751, 10, -4 },
{ -58518, 10, -4 },
{ -50706, 10, -4 },
{ -46725, 10, -4 },
{ -44413, 10, -4 },
{ -44872, 10, -4 },
{ -53628, 10, -4 },
{ -60376, 10, -4 },
{ -66299, 10, -4 },
{ -33095, 10, -4 },
{ -96866, 10, -4 },
{ -96407, 10, -4 },
{ -87651, 10, -4 },
{ -82761, 10, -4 },
{ -90573, 10, -4 },
{ -94554, 10, -4 },
{ -69565, 10, -4 },
{ -63642, 10, -4 },
{ 92258, 10, -4 },
{ 99161, 10, -4 },
{ -89053, 10, -4 },
{ -80525, 10, -4 },
{ -8752, 10, -3 },
{ 75235, 10, -4 },
{ -47504, 10, -4 },
{ -53427, 10, -4 },
{ -27864, 10, -4 },
{ -11275, 10, -4 },
{ -4191, 10, -3 },
{ 62509, 10, -4 },
{ 69411, 10, -4 },
{ -2452, 10, -4 },
{ -795, 10, -4 },
{ -68712, 10, -4 },
{ 86435, 10, -4 },
{ -94048, 10, -4 },
{ -101629, 10, -4 },
{ -14876, 10, -4 },
{ 60235, 10, -4 },
{ -42521, 10, -4 },
{ -44178, 10, -4 },
{ 99411, 10, -4 },
{ 92509, 10, -4 },
{ -3896, 10, -3 },
{ -46541, 10, -4 },
{ -87648, 10, -4 },
{ -18082, 10, -4 },
{ -49033, 10, -4 },
{ -81136, 10, -4 },
{ -82793, 10, -4 },
{ -56693, 10, -4 },
{ -5077, 10, -3 },
{ -56697, 10, -4 },
{ -31797, 10, -4 },
{ -30139, 10, -4 },
{ -33824, 10, -4 },
{ -26244, 10, -4 },
{ -4584, 10, -4 },
{ 119535, 10, -4 },
{ -15767, 10, -4 },
{ -7954, 10, -4 },
{ -3974, 10, -4 },
{ -21453, 10, -4 },
{ -28806, 10, -4 },
{ -24031, 10, -4 },
{ 53335, 10, -4 },
{ 47135, 10, -4 },
{ 53335, 10, -4 },
{ 73704, 10, -4 },
{ 71435, 10, -4 },
{ 62966, 10, -4 },
{ -70412, 10, -4 },
{ -68754, 10, -4 },
{ 77135, 10, -4 },
{ 75235, 10, -4 },
{ -46122, 10, -4 },
{ -47779, 10, -4 },
{ 15721, 10, -4 },
{ -22488, 10, -4 },
{ -30068, 10, -4 },
{ -10011, 10, -4 },
{ -20224, 10, -4 },
{ 51435, 10, -4 },
{ 92258, 10, -4 },
{ 99161, 10, -4 },
{ -6409, 10, -4 },
{ 6897, 10, -4 },
{ 524, 10, -3 },
{ -38856, 10, -4 },
{ -36624, 10, -4 },
{ -114759, 10, -4 },
{ -93907, 10, -4 },
{ 27735, 10, -4 },
{ -3315, 10, -3 },
{ -13113, 10, -4 },
{ -125599, 10, -4 },
{ -104747, 10, -4 },
{ 86435, 10, -4 },
{ 75235, 10, -4 },
{ -120593, 10, -4 },
{ 119535, 10, -4 },
{ 62509, 10, -4 },
{ 69411, 10, -4 },
{ 8251, 10, -4 },
{ 29103, 10, -4 },
{ 111435, 10, -4 },
{ 87135, 10, -4 },
{ -81978, 10, -4 },
{ -71765, 10, -4 },
{ 77135, 10, -4 },
{ 42598, 10, -4 },
{ 36674, 10, -4 },
{ 90235, 10, -4 },
{ 75235, 10, -4 },
{ 19091, 10, -4 },
{ 39943, 10, -4 },
{ 119535, 10, -4 },
{ 95235, 10, -4 },
{ 34937, 10, -4 },
{ 111435, 10, -4 },
{ -46964, 10, -4 },
{ -36751, 10, -4 },
{ 5593, 10, -4 },
{ 336, 10, -3 },
{ 103704, 10, -4 },
{ 101435, 10, -4 },
{ 92966, 10, -4 },
{ 92966, 10, -4 },
{ 101435, 10, -4 },
{ 103704, 10, -4 },
{ 35399, 10, -4 },
{ -59836, 10, -4 },
{ -7279, 10, -4 },
{ 4628, 10, -3 },
{ 52203, 10, -4 },
{ 50235, 10, -4 },
{ 80235, 10, -4 },
{ 6635, 10, -3 },
{ 73157, 10, -4 },
{ 72023, 10, -4 },
{ 77946, 10, -4 },
{ 79848, 10, -4 },
{ 87829, 10, -4 },
{ 9272, 10, -3 },
{ 86886, 10, -4 },
{ 108566, 10, -4 },
{ 102732, 10, -4 },
{ 119205, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
91,
97,
99,
102,
107,
110,
115,
119,
122,
122,
124,
126,
128,
129,
132,
133,
134,
134,
137,
138,
140,
143,
145,
146,
147,
153,
154,
155,
156,
167,
169,
172,
173,
176,
178,
195,
195,
201,
203,
209,
210,
213,
213,
214,
214,
215,
216,
217,
223,
224,
225,
226,
228,
231,
232,
233,
234,
244,
246,
246,
247,
248,
249,
250
},
aid2 {
96,
51,
50,
53,
52,
55,
56,
58,
128,
129,
57,
60,
132,
133,
136,
136,
145,
146,
61,
62,
63,
20,
155,
156,
64,
67,
65,
162,
162,
69,
68,
70,
73,
71,
72,
209,
210,
74,
78,
215,
216,
225,
226,
223,
224,
218,
218,
81,
231,
232,
233,
234,
83,
235,
235,
236,
236,
90,
247,
248,
249,
250,
251,
251
}
}
}
}
}
},
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 { 838, 10, 1 }
},
{
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 53
},
{
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 52
},
{
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 117
},
{
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 '00000371F07FFE000000000000000000000000000001600000003060
C1830000000000015400001E00100800000D3CE19806330E83C00200A80221D23800020000A020
000988818E08888A763E82D93394700026F613989807BFDFA28E20000000000000004000000000
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)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acet
yl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-g
uanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-
3-phenyl-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-but
anoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-
propanoyl]amino]-5-oxo-pentanoyl]amino]-4-carboxy-butanoyl]amino]-3-carboxy-pr
opanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]propanoyl]amino]-3-
(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbox
y-butanoyl]amino]-5-[[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-1-(carboxymethyl)-2-[[(1
S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-
3-methyl-butyl]amino]-5-oxo-pentanoic 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)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-
2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]
-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-ox
opentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopen
tyl]amino]-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino
]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]a
mino]-5-carbamimidamido-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-di
oxopentyl]amino]-4-carboxy-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]-2-pyrrolid
inyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyph
enyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-carboxy-1-ox
obutyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methyl
propyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methy
l-1-oxopentan-2-yl]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)-4-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(
2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S<
/I>,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2<
I>S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoy
l]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]
amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-o
xopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]am
ino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentano
yl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]am
ino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]prop
anoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]
amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S
)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]a
mino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxop
entanoic 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)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acet
yl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-car
bamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]
amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methy
lbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-
hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-carbo
xypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]
-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-car
boxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-
methylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4
-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic 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)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl
-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[
[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]e
thanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino
]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-oxid
anylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-methyl-b
utanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-carbamimi
damido-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]
amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-
butanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]propano
yl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami
no]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-4-methyl-1-[[(2S)-1-[
[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidany
l-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl
]amino]-1-oxidanylidene-pentan-2-yl]amino]-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)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acet
yl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-g
uanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]
-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-bu
tanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy
-propanoyl]amino]-5-keto-pentanoyl]amino]-4-carboxy-butanoyl]amino]-3-carboxy-
propanoyl]prolyl]amino]-4-keto-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphe
nyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxy-butanoyl]am
ino]-5-[[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-
2-methyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-3-methyl-bu
tyl]amino]-5-keto-valeric 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/C161H236N42O48/c1-80(2)66-106(191-146(238)108(69-
87-28-16-13-17-29-87)179-122(213)78-176-121(212)77-177-133(225)96(163)68-90-39
-45-93(206)46-40-90)144(236)182-99(36-25-63-174-160(169)170)134(226)180-98(35-
24-62-173-159(167)168)135(227)183-102(52-57-119(165)210)139(231)192-110(70-88-
30-18-14-19-31-88)147(239)181-97(34-22-23-61-162)142(234)199-128(82(5)6)154(24
6)200-129(83(7)8)155(247)202-131(86(12)205)156(248)188-100(37-26-64-175-161(17
1)172)136(228)198-116(79-204)152(244)187-101(51-56-118(164)209)137(229)185-105
(55-60-125(218)219)141(233)197-115(76-127(222)223)157(249)203-65-27-38-117(203
)153(245)196-113(74-120(166)211)143(235)178-85(11)132(224)189-109(72-91-41-47-
94(207)48-42-91)149(241)194-112(73-92-43-49-95(208)50-44-92)148(240)186-103(53
-58-123(214)215)138(230)184-104(54-59-124(216)217)140(232)190-107(67-81(3)4)14
5(237)193-111(71-89-32-20-15-21-33-89)150(242)195-114(75-126(220)221)151(243)2
01-130(84(9)10)158(250)251/h13-21,28-33,39-50,80-86,96-117,128-131,204-208H,22
-27,34-38,51-79,162-163H2,1-12H3,(H2,164,209)(H2,165,210)(H2,166,211)(H,176,21
2)(H,177,225)(H,178,235)(H,179,213)(H,180,226)(H,181,239)(H,182,236)(H,183,227
)(H,184,230)(H,185,229)(H,186,240)(H,187,244)(H,188,248)(H,189,224)(H,190,232)
(H,191,238)(H,192,231)(H,193,237)(H,194,241)(H,195,242)(H,196,245)(H,197,233)(
H,198,228)(H,199,234)(H,200,246)(H,201,243)(H,202,247)(H,214,215)(H,216,217)(H
,218,219)(H,220,221)(H,222,223)(H,250,251)(H4,167,168,173)(H4,169,170,174)(H4,
171,172,175)/t85-,86+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,
108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,128-,129-,130-,131-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MBBYLJRDHGOGAF-NBMVQQARSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -103, 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 "3526.7350723"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C161H236N42O48"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3527.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C
)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=
CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)C(CCC(
=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(C(C)
C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCC(=O)N)NC(=O)C(CC
CNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC6=CC=CC=C6)NC(=O)CNC(=O)C
NC(=O)C(CC7=CC=C(C=C7)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 "C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O
)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C
(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C
C3=CC=C(C=C3)O)C(=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](CC4=CC=CC=C4)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=
O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(
=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC
(C)C)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)CNC(=O)CNC(=O)[C@H](CC7=CC=C(C=C7)O)N)O"
},
{
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 { 15, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "3525.7317174"
}
},
count {
heavy-atom 251,
atom-chiral 28,
atom-chiral-def 28,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}