PC-Compounds ::= {
{
id {
id cid 71566905
},
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
},
element {
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
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,
62,
63,
63,
63,
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,
76,
76,
76,
77,
77,
77,
78,
78,
79,
79,
79,
80,
80,
80,
82,
82,
82,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
88,
88,
88,
89,
89,
89,
90,
90,
90,
92,
92,
92,
93,
93,
93,
94,
94,
94,
95,
95,
96,
96,
96,
98,
98,
98,
99,
99,
99,
100,
100,
104,
104,
106,
106,
106,
108,
108,
108,
109,
109,
109,
111,
111,
112,
112,
112,
113,
113,
113,
114,
114,
114,
115,
115,
116,
117,
117,
118,
118,
119,
119,
119,
120,
120,
120,
122,
123,
125,
125,
125,
126,
126,
126,
127,
128,
128,
128,
129,
129,
129,
130,
133,
133,
133,
135,
135,
136,
136,
137,
137,
138,
138,
138,
139,
139,
140,
140,
140,
141,
141,
142,
142,
142,
143,
143,
145,
145,
146,
146,
147,
147,
148,
148,
148,
149,
149,
151,
151,
152,
152,
153,
153,
154,
154,
155,
156,
157,
157,
158,
158,
159,
159,
160,
160,
161,
161,
162,
162,
163,
163,
164,
164,
165,
166
},
aid2 {
75,
81,
83,
91,
97,
101,
102,
103,
105,
107,
110,
116,
121,
124,
131,
132,
134,
144,
150,
64,
75,
198,
55,
102,
209,
57,
103,
212,
59,
116,
217,
68,
91,
219,
71,
101,
241,
81,
87,
242,
78,
97,
243,
83,
92,
244,
70,
121,
247,
69,
132,
250,
74,
124,
255,
105,
117,
268,
110,
126,
279,
104,
144,
284,
122,
123,
285,
127,
130,
286,
85,
289,
290,
86,
291,
292,
118,
150,
298,
131,
142,
299,
134,
148,
303,
107,
311,
312,
119,
316,
317,
120,
321,
322,
135,
330,
331,
136,
332,
333,
145,
334,
335,
146,
336,
337,
151,
167,
342,
152,
168,
343,
167,
346,
347,
168,
348,
349,
167,
350,
168,
351,
56,
81,
169,
60,
170,
171,
58,
83,
172,
61,
173,
174,
63,
75,
175,
89,
90,
176,
93,
94,
177,
64,
65,
178,
179,
66,
180,
181,
107,
182,
67,
183,
184,
76,
185,
186,
78,
187,
188,
73,
105,
189,
72,
97,
190,
77,
91,
191,
79,
110,
192,
80,
193,
194,
84,
195,
196,
82,
101,
197,
104,
199,
200,
95,
201,
202,
203,
204,
88,
205,
206,
96,
207,
208,
100,
210,
211,
106,
213,
214,
98,
102,
215,
99,
103,
216,
113,
131,
218,
112,
220,
221,
222,
223,
224,
225,
226,
227,
114,
134,
228,
229,
230,
231,
232,
233,
234,
111,
123,
118,
235,
236,
108,
237,
238,
109,
239,
240,
115,
130,
245,
246,
135,
248,
249,
125,
251,
252,
128,
253,
254,
122,
141,
136,
256,
257,
137,
258,
259,
139,
260,
261,
127,
143,
117,
262,
263,
264,
265,
121,
129,
266,
124,
133,
267,
147,
269,
145,
270,
271,
132,
272,
273,
149,
146,
274,
275,
138,
276,
277,
278,
140,
280,
281,
282,
283,
287,
288,
157,
158,
151,
293,
294,
159,
160,
152,
295,
296,
153,
297,
144,
301,
302,
154,
300,
304,
305,
306,
307,
155,
308,
150,
309,
310,
156,
313,
314,
315,
318,
319,
155,
320,
156,
323,
324,
325,
161,
326,
162,
327,
163,
328,
164,
329,
165,
338,
165,
339,
166,
340,
166,
341,
344,
345
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 55,
above 21,
top 56,
bottom 81,
below 169,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 22,
top 58,
bottom 83,
below 172,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 23,
top 63,
bottom 75,
below 175,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 20,
top 62,
bottom 107,
below 182,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 24,
top 73,
bottom 105,
below 189,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 30,
top 72,
bottom 97,
below 190,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 29,
top 77,
bottom 91,
below 191,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 25,
top 79,
bottom 110,
below 192,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 31,
top 82,
bottom 101,
below 197,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 37,
top 98,
bottom 102,
below 215,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 38,
top 99,
bottom 103,
below 216,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 26,
top 113,
bottom 131,
below 218,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 28,
top 114,
bottom 134,
below 228,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 119,
above 43,
top 129,
bottom 121,
below 266,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 120,
above 44,
top 133,
bottom 124,
below 267,
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
},
conformers {
{
x {
{ 221703, 10, -4 },
{ 315981, 10, -4 },
{ 117639, 10, -4 },
{ 262238, 10, -4 },
{ 181632, 10, -4 },
{ 9978, 10, -3 },
{ 32266, 10, -3 },
{ 124317, 10, -4 },
{ 232418, 10, -4 },
{ 240807, 10, -4 },
{ 132241, 10, -4 },
{ 251523, 10, -4 },
{ 268917, 10, -4 },
{ 89995, 10, -4 },
{ 306196, 10, -4 },
{ 14917, 10, -3 },
{ 120745, 10, -4 },
{ 270163, 10, -4 },
{ 123387, 10, -4 },
{ 234594, 10, -4 },
{ 335551, 10, -4 },
{ 111425, 10, -4 },
{ 235059, 10, -4 },
{ 245775, 10, -4 },
{ 112671, 10, -4 },
{ 31241, 10, -3 },
{ 185204, 10, -4 },
{ 101175, 10, -4 },
{ 256025, 10, -4 },
{ 162062, 10, -4 },
{ 86423, 10, -4 },
{ 24531, 10, -3 },
{ 135813, 10, -4 },
{ 273734, 10, -4 },
{ 236455, 10, -4 },
{ 78698, 10, -4 },
{ 336017, 10, -4 },
{ 137674, 10, -4 },
{ 13985, 10, -3 },
{ 289733, 10, -4 },
{ 117174, 10, -4 },
{ 224344, 10, -4 },
{ 282274, 10, -4 },
{ 70424, 10, -4 },
{ 28445, 10, -3 },
{ 9046, 10, -3 },
{ 381835, 10, -4 },
{ 144818, 10, -4 },
{ 279632, 10, -4 },
{ 40604, 10, -4 },
{ 283204, 10, -4 },
{ 24141, 10, -4 },
{ 266741, 10, -4 },
{ 37032, 10, -4 },
{ 328873, 10, -4 },
{ 33198, 10, -3 },
{ 104747, 10, -4 },
{ 94962, 10, -4 },
{ 238166, 10, -4 },
{ 341765, 10, -4 },
{ 91855, 10, -4 },
{ 218131, 10, -4 },
{ 247951, 10, -4 },
{ 227916, 10, -4 },
{ 211452, 10, -4 },
{ 251058, 10, -4 },
{ 201667, 10, -4 },
{ 248882, 10, -4 },
{ 16874, 10, -3 },
{ 249347, 10, -4 },
{ 11935, 10, -3 },
{ 165634, 10, -4 },
{ 258667, 10, -4 },
{ 96208, 10, -4 },
{ 231488, 10, -4 },
{ 260843, 10, -4 },
{ 239562, 10, -4 },
{ 194989, 10, -4 },
{ 116243, 10, -4 },
{ 155849, 10, -4 },
{ 319088, 10, -4 },
{ 99314, 10, -4 },
{ 107854, 10, -4 },
{ 261773, 10, -4 },
{ 339123, 10, -4 },
{ 127889, 10, -4 },
{ 302624, 10, -4 },
{ 106458, 10, -4 },
{ 344871, 10, -4 },
{ 348443, 10, -4 },
{ 252453, 10, -4 },
{ 104282, 10, -4 },
{ 8207, 10, -3 },
{ 98534, 10, -4 },
{ 236455, 10, -4 },
{ 152742, 10, -4 },
{ 178525, 10, -4 },
{ 348908, 10, -4 },
{ 124782, 10, -4 },
{ 92636, 10, -4 },
{ 102886, 10, -4 },
{ 332445, 10, -4 },
{ 121211, 10, -4 },
{ 263949, 10, -4 },
{ 242203, 10, -4 },
{ 271558, 10, -4 },
{ 231022, 10, -4 },
{ 355587, 10, -4 },
{ 131461, 10, -4 },
{ 129135, 10, -4 },
{ 226993, 10, -4 },
{ 103351, 10, -4 },
{ 295946, 10, -4 },
{ 97603, 10, -4 },
{ 94728, 10, -4 },
{ 241738, 10, -4 },
{ 238631, 10, -4 },
{ 142957, 10, -4 },
{ 272489, 10, -4 },
{ 73531, 10, -4 },
{ 26581, 10, -3 },
{ 226993, 10, -4 },
{ 242291, 10, -4 },
{ 83316, 10, -4 },
{ 365372, 10, -4 },
{ 145598, 10, -4 },
{ 86068, 10, -4 },
{ 128354, 10, -4 },
{ 269382, 10, -4 },
{ 82749, 10, -4 },
{ 299518, 10, -4 },
{ 152277, 10, -4 },
{ 66853, 10, -4 },
{ 114067, 10, -4 },
{ 274665, 10, -4 },
{ 93566, 10, -4 },
{ 299053, 10, -4 },
{ 27606, 10, -3 },
{ 87818, 10, -4 },
{ 57068, 10, -4 },
{ 218333, 10, -4 },
{ 286626, 10, -4 },
{ 103388, 10, -4 },
{ 276841, 10, -4 },
{ 37205, 10, -3 },
{ 135033, 10, -4 },
{ 218333, 10, -4 },
{ 126959, 10, -4 },
{ 86068, 10, -4 },
{ 130065, 10, -4 },
{ 272954, 10, -4 },
{ 50389, 10, -4 },
{ 209672, 10, -4 },
{ 103388, 10, -4 },
{ 209672, 10, -4 },
{ 94728, 10, -4 },
{ 308838, 10, -4 },
{ 292374, 10, -4 },
{ 8114, 10, -3 },
{ 84712, 10, -4 },
{ 311944, 10, -4 },
{ 295481, 10, -4 },
{ 71355, 10, -4 },
{ 74927, 10, -4 },
{ 305266, 10, -4 },
{ 68248, 10, -4 },
{ 276526, 10, -4 },
{ 33926, 10, -4 },
{ 326947, 10, -4 },
{ 331774, 10, -4 },
{ 325842, 10, -4 },
{ 110814, 10, -4 },
{ 94756, 10, -4 },
{ 88824, 10, -4 },
{ 232099, 10, -4 },
{ 347831, 10, -4 },
{ 89929, 10, -4 },
{ 212867, 10, -4 },
{ 220443, 10, -4 },
{ 248157, 10, -4 },
{ 254089, 10, -4 },
{ 233983, 10, -4 },
{ 216716, 10, -4 },
{ 20914, 10, -3 },
{ 250852, 10, -4 },
{ 24492, 10, -3 },
{ 196404, 10, -4 },
{ 20398, 10, -3 },
{ 253022, 10, -4 },
{ 162674, 10, -4 },
{ 247421, 10, -4 },
{ 113283, 10, -4 },
{ 165839, 10, -4 },
{ 171772, 10, -4 },
{ 258872, 10, -4 },
{ 264805, 10, -4 },
{ 94282, 10, -4 },
{ 240661, 10, -4 },
{ 261048, 10, -4 },
{ 266981, 10, -4 },
{ 239356, 10, -4 },
{ 233423, 10, -4 },
{ 200252, 10, -4 },
{ 192676, 10, -4 },
{ 116449, 10, -4 },
{ 122381, 10, -4 },
{ 155643, 10, -4 },
{ 14971, 10, -3 },
{ 341618, 10, -4 },
{ 104784, 10, -4 },
{ 10314, 10, -3 },
{ 109499, 10, -4 },
{ 261568, 10, -4 },
{ 255635, 10, -4 },
{ 333057, 10, -4 },
{ 129815, 10, -4 },
{ 228993, 10, -4 },
{ 304551, 10, -4 },
{ 239708, 10, -4 },
{ 106252, 10, -4 },
{ 10032, 10, -3 },
{ 350765, 10, -4 },
{ 346797, 10, -4 },
{ 338978, 10, -4 },
{ 343828, 10, -4 },
{ 352584, 10, -4 },
{ 353058, 10, -4 },
{ 108422, 10, -4 },
{ 80792, 10, -4 },
{ 76004, 10, -4 },
{ 83349, 10, -4 },
{ 93919, 10, -4 },
{ 102674, 10, -4 },
{ 103148, 10, -4 },
{ 152948, 10, -4 },
{ 15888, 10, -3 },
{ 354172, 10, -4 },
{ 346596, 10, -4 },
{ 119313, 10, -4 },
{ 120957, 10, -4 },
{ 114597, 10, -4 },
{ 314336, 10, -4 },
{ 183278, 10, -4 },
{ 95108, 10, -4 },
{ 263744, 10, -4 },
{ 257811, 10, -4 },
{ 254099, 10, -4 },
{ 271764, 10, -4 },
{ 277696, 10, -4 },
{ 163988, 10, -4 },
{ 350323, 10, -4 },
{ 357899, 10, -4 },
{ 13693, 10, -3 },
{ 135286, 10, -4 },
{ 82282, 10, -4 },
{ 103557, 10, -4 },
{ 10949, 10, -3 },
{ 290477, 10, -4 },
{ 29212, 10, -3 },
{ 102867, 10, -4 },
{ 95291, 10, -4 },
{ 233162, 10, -4 },
{ 234806, 10, -4 },
{ 142751, 10, -4 },
{ 136819, 10, -4 },
{ 276629, 10, -4 },
{ 77672, 10, -4 },
{ 251376, 10, -4 },
{ 248491, 10, -4 },
{ 370635, 10, -4 },
{ 363059, 10, -4 },
{ 150862, 10, -4 },
{ 143286, 10, -4 },
{ 122885, 10, -4 },
{ 124529, 10, -4 },
{ 263913, 10, -4 },
{ 265556, 10, -4 },
{ 79649, 10, -4 },
{ 133887, 10, -4 },
{ 72116, 10, -4 },
{ 6454, 10, -3 },
{ 274459, 10, -4 },
{ 268527, 10, -4 },
{ 277875, 10, -4 },
{ 238381, 10, -4 },
{ 72631, 10, -4 },
{ 93361, 10, -4 },
{ 87428, 10, -4 },
{ 340157, 10, -4 },
{ 32995, 10, -3 },
{ 141815, 10, -4 },
{ 1396, 10, -2 },
{ 28153, 10, -3 },
{ 279886, 10, -4 },
{ 51804, 10, -4 },
{ 5938, 10, -3 },
{ 218333, 10, -4 },
{ 143991, 10, -4 },
{ 285592, 10, -4 },
{ 108758, 10, -4 },
{ 286832, 10, -4 },
{ 292764, 10, -4 },
{ 113033, 10, -4 },
{ 366787, 10, -4 },
{ 374363, 10, -4 },
{ 129769, 10, -4 },
{ 137345, 10, -4 },
{ 218333, 10, -4 },
{ 127164, 10, -4 },
{ 133097, 10, -4 },
{ 22627, 10, -3 },
{ 218277, 10, -4 },
{ 80698, 10, -4 },
{ 267485, 10, -4 },
{ 269128, 10, -4 },
{ 286414, 10, -4 },
{ 2842, 10, -2 },
{ 55653, 10, -4 },
{ 48077, 10, -4 },
{ 204303, 10, -4 },
{ 64358, 10, -4 },
{ 74565, 10, -4 },
{ 108758, 10, -4 },
{ 204303, 10, -4 },
{ 94728, 10, -4 },
{ 312978, 10, -4 },
{ 286307, 10, -4 },
{ 83066, 10, -4 },
{ 88852, 10, -4 },
{ 286376, 10, -4 },
{ 288591, 10, -4 },
{ 84393, 10, -4 },
{ 946, 10, -2 },
{ 385976, 10, -4 },
{ 383761, 10, -4 },
{ 148958, 10, -4 },
{ 146744, 10, -4 },
{ 318011, 10, -4 },
{ 29134, 10, -3 },
{ 67214, 10, -4 },
{ 73001, 10, -4 },
{ 285699, 10, -4 },
{ 38678, 10, -4 },
{ 307192, 10, -4 },
{ 62181, 10, -4 },
{ 281278, 10, -4 },
{ 289271, 10, -4 },
{ 2, 10, 0 },
{ 22214, 10, -4 },
{ 264814, 10, -4 },
{ 32892, 10, -4 }
},
y {
{ 21759, 10, -4 },
{ 59329, 10, -4 },
{ -17874, 10, -4 },
{ -49353, 10, -4 },
{ 66417, 10, -4 },
{ 66867, 10, -4 },
{ 51886, 10, -4 },
{ -25317, 10, -4 },
{ -29086, 10, -4 },
{ 52336, 10, -4 },
{ 82559, 10, -4 },
{ 1492, 10, -4 },
{ -56796, 10, -4 },
{ 64805, 10, -4 },
{ 57266, 10, -4 },
{ 50725, 10, -4 },
{ -8368, 10, -4 },
{ 58523, 10, -4 },
{ 2759, 10, -3 },
{ 33326, 10, -4 },
{ 63453, 10, -4 },
{ -36884, 10, -4 },
{ 6873, 10, -4 },
{ -43972, 10, -4 },
{ 78435, 10, -4 },
{ 76277, 10, -4 },
{ 49469, 10, -4 },
{ -12493, 10, -4 },
{ -68363, 10, -4 },
{ 62292, 10, -4 },
{ 81754, 10, -4 },
{ -17519, 10, -4 },
{ 65611, 10, -4 },
{ 41575, 10, -4 },
{ -88582, 10, -4 },
{ 108811, 10, -4 },
{ 37, 10, -1 },
{ -40203, 10, -4 },
{ 22209, 10, -4 },
{ 62647, 10, -4 },
{ 858, 10, -3 },
{ 57717, 10, -4 },
{ -71682, 10, -4 },
{ 60681, 10, -4 },
{ -927, 10, -3 },
{ 38352, 10, -4 },
{ 37805, 10, -4 },
{ -74099, 10, -4 },
{ -107641, 10, -4 },
{ 80948, 10, -4 },
{ -124589, 10, -4 },
{ 86329, 10, -4 },
{ -119208, 10, -4 },
{ 97896, 10, -4 },
{ 70896, 10, -4 },
{ 80401, 10, -4 },
{ -29441, 10, -4 },
{ -31503, 10, -4 },
{ 16378, 10, -4 },
{ 82464, 10, -4 },
{ -41008, 10, -4 },
{ 38707, 10, -4 },
{ 1844, 10, -3 },
{ 40769, 10, -4 },
{ 4615, 10, -3 },
{ 27945, 10, -4 },
{ 44088, 10, -4 },
{ -34467, 10, -4 },
{ 54849, 10, -4 },
{ -6092, 10, -3 },
{ 70992, 10, -4 },
{ 45344, 10, -4 },
{ -32405, 10, -4 },
{ 83816, 10, -4 },
{ 23821, 10, -4 },
{ 30007, 10, -4 },
{ -62982, 10, -4 },
{ 51531, 10, -4 },
{ 61487, 10, -4 },
{ 43282, 10, -4 },
{ 68834, 10, -4 },
{ 93321, 10, -4 },
{ -19936, 10, -4 },
{ -229, 10, -2 },
{ 46505, 10, -4 },
{ -42265, 10, -4 },
{ 74215, 10, -4 },
{ 59424, 10, -4 },
{ 91969, 10, -4 },
{ 7502, 10, -3 },
{ -51415, 10, -4 },
{ -2988, 10, -4 },
{ -43071, 10, -4 },
{ -48452, 10, -4 },
{ -72488, 10, -4 },
{ 33777, 10, -4 },
{ 56912, 10, -4 },
{ 48567, 10, -4 },
{ -5177, 10, -3 },
{ 100764, 10, -4 },
{ 76373, 10, -4 },
{ 53948, 10, -4 },
{ -34822, 10, -4 },
{ 39513, 10, -4 },
{ -27024, 10, -4 },
{ -20837, 10, -4 },
{ 50274, 10, -4 },
{ 41124, 10, -4 },
{ -59213, 10, -4 },
{ 73054, 10, -4 },
{ -75535, 10, -4 },
{ 49919, 10, -4 },
{ 81658, 10, -4 },
{ 4455, 10, -4 },
{ 110482, 10, -4 },
{ -57, 10, -3 },
{ -10076, 10, -4 },
{ 31714, 10, -4 },
{ -73744, 10, -4 },
{ 70186, 10, -4 },
{ -66301, 10, -4 },
{ -85535, 10, -4 },
{ -80535, 10, -4 },
{ 72248, 10, -4 },
{ 43186, 10, -4 },
{ 67673, 10, -4 },
{ 115482, 10, -4 },
{ -68718, 10, -4 },
{ -83249, 10, -4 },
{ 99733, 10, -4 },
{ 6471, 10, -3 },
{ 6023, 10, -3 },
{ 77629, 10, -4 },
{ -925, 10, -4 },
{ -11332, 10, -4 },
{ 47857, 10, -4 },
{ 91163, 10, -4 },
{ -90692, 10, -4 },
{ 2393, 10, -4 },
{ 75567, 10, -4 },
{ -70535, 10, -4 },
{ 53142, 10, -4 },
{ 115482, 10, -4 },
{ 5108, 10, -3 },
{ 35743, 10, -4 },
{ -76161, 10, -4 },
{ -90535, 10, -4 },
{ 10642, 10, -4 },
{ 125482, 10, -4 },
{ 20147, 10, -4 },
{ -100198, 10, -4 },
{ 8301, 10, -3 },
{ -75535, 10, -4 },
{ 125482, 10, -4 },
{ -85535, 10, -4 },
{ 130482, 10, -4 },
{ 93225, 10, -4 },
{ 98606, 10, -4 },
{ 9836, 10, -4 },
{ -7112, 10, -4 },
{ 10273, 10, -3 },
{ 108111, 10, -4 },
{ 7774, 10, -4 },
{ -9174, 10, -4 },
{ 110173, 10, -4 },
{ -1731, 10, -4 },
{ -117146, 10, -4 },
{ 88391, 10, -4 },
{ 65003, 10, -4 },
{ 86598, 10, -4 },
{ 81275, 10, -4 },
{ -28162, 10, -4 },
{ -25307, 10, -4 },
{ -3063, 10, -3 },
{ 15099, 10, -4 },
{ 83742, 10, -4 },
{ -46902, 10, -4 },
{ 3543, 10, -3 },
{ 32954, 10, -4 },
{ 12243, 10, -4 },
{ 17566, 10, -4 },
{ 42048, 10, -4 },
{ 49426, 10, -4 },
{ 51902, 10, -4 },
{ 34142, 10, -4 },
{ 28819, 10, -4 },
{ 40811, 10, -4 },
{ 38335, 10, -4 },
{ -39082, 10, -4 },
{ 53571, 10, -4 },
{ -66814, 10, -4 },
{ 69713, 10, -4 },
{ 39148, 10, -4 },
{ 44471, 10, -4 },
{ -38601, 10, -4 },
{ -33278, 10, -4 },
{ 77922, 10, -4 },
{ 34605, 10, -4 },
{ 23811, 10, -4 },
{ 29134, 10, -4 },
{ -56786, 10, -4 },
{ -62109, 10, -4 },
{ 54807, 10, -4 },
{ 57283, 10, -4 },
{ 5529, 10, -3 },
{ 60613, 10, -4 },
{ 49478, 10, -4 },
{ 44155, 10, -4 },
{ 64732, 10, -4 },
{ 90401, 10, -4 },
{ 982, 10, -2 },
{ -42777, 10, -4 },
{ -16703, 10, -4 },
{ -22026, 10, -4 },
{ 45226, 10, -4 },
{ -36372, 10, -4 },
{ 5594, 10, -4 },
{ 80108, 10, -4 },
{ -45251, 10, -4 },
{ 65621, 10, -4 },
{ 60298, 10, -4 },
{ 90043, 10, -4 },
{ 97862, 10, -4 },
{ 93895, 10, -4 },
{ 7088, 10, -3 },
{ 70406, 10, -4 },
{ 79161, 10, -4 },
{ -7602, 10, -4 },
{ -37004, 10, -4 },
{ -44349, 10, -4 },
{ -49137, 10, -4 },
{ -52592, 10, -4 },
{ -53066, 10, -4 },
{ -44311, 10, -4 },
{ 2758, 10, -3 },
{ 32903, 10, -4 },
{ 51843, 10, -4 },
{ 5432, 10, -3 },
{ -4885, 10, -3 },
{ -56649, 10, -4 },
{ 84328, 10, -4 },
{ 8217, 10, -3 },
{ 43575, 10, -4 },
{ -13771, 10, -4 },
{ 45709, 10, -4 },
{ 40386, 10, -4 },
{ -74256, 10, -4 },
{ -27034, 10, -4 },
{ -21711, 10, -4 },
{ 68186, 10, -4 },
{ 37848, 10, -4 },
{ 35372, 10, -4 },
{ -62133, 10, -4 },
{ -54334, 10, -4 },
{ 86368, 10, -4 },
{ 43723, 10, -4 },
{ 49046, 10, -4 },
{ 84578, 10, -4 },
{ 76779, 10, -4 },
{ 7732, 10, -4 },
{ 10208, 10, -4 },
{ -7155, 10, -4 },
{ -14955, 10, -4 },
{ 37911, 10, -4 },
{ 32588, 10, -4 },
{ -78359, 10, -4 },
{ 65571, 10, -4 },
{ -1624, 10, -3 },
{ -80535, 10, -4 },
{ 46463, 10, -4 },
{ 48939, 10, -4 },
{ 7095, 10, -3 },
{ 73426, 10, -4 },
{ -65798, 10, -4 },
{ -73597, 10, -4 },
{ -80329, 10, -4 },
{ -88128, 10, -4 },
{ 94364, 10, -4 },
{ 59718, 10, -4 },
{ 80906, 10, -4 },
{ 83382, 10, -4 },
{ -5136, 10, -4 },
{ -10459, 10, -4 },
{ 3696, 10, -3 },
{ -94476, 10, -4 },
{ 11009, 10, -3 },
{ 54054, 10, -4 },
{ 4873, 10, -3 },
{ 32385, 10, -4 },
{ 35721, 10, -4 },
{ -44817, 10, -4 },
{ -3431, 10, -3 },
{ -93613, 10, -4 },
{ -85813, 10, -4 },
{ 7229, 10, -3 },
{ 69814, 10, -4 },
{ -64335, 10, -4 },
{ 17595, 10, -4 },
{ 67262, 10, -4 },
{ 112382, 10, -4 },
{ 46945, 10, -4 },
{ 52269, 10, -4 },
{ 13194, 10, -4 },
{ 32467, 10, -4 },
{ 29991, 10, -4 },
{ -79438, 10, -4 },
{ -81914, 10, -4 },
{ -96735, 10, -4 },
{ 4445, 10, -4 },
{ 9768, 10, -4 },
{ 6361, 10, -3 },
{ 56439, 10, -4 },
{ 128582, 10, -4 },
{ -97277, 10, -4 },
{ -105077, 10, -4 },
{ -76297, 10, -4 },
{ -65789, 10, -4 },
{ 86286, 10, -4 },
{ 88762, 10, -4 },
{ -72435, 10, -4 },
{ 59402, 10, -4 },
{ 56066, 10, -4 },
{ 128582, 10, -4 },
{ -88635, 10, -4 },
{ 136682, 10, -4 },
{ 8861, 10, -3 },
{ 97327, 10, -4 },
{ 15729, 10, -4 },
{ -11727, 10, -4 },
{ -3377, 10, -4 },
{ -13885, 10, -4 },
{ 37073, 10, -4 },
{ 33737, 10, -4 },
{ 33191, 10, -4 },
{ 43699, 10, -4 },
{ -78714, 10, -4 },
{ -68206, 10, -4 },
{ 104009, 10, -4 },
{ 112726, 10, -4 },
{ 12389, 10, -4 },
{ -15067, 10, -4 },
{ -106362, 10, -4 },
{ 75054, 10, -4 },
{ 116067, 10, -4 },
{ -301, 10, -3 },
{ -130482, 10, -4 },
{ -12331, 10, -3 },
{ 90943, 10, -4 },
{ 80435, 10, -4 },
{ -125101, 10, -4 },
{ 102511, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
35,
35,
36,
36,
55,
57,
59,
64,
68,
69,
70,
71,
74,
85,
86,
87,
92,
95,
95,
100,
100,
111,
111,
115,
115,
119,
120,
122,
127,
137,
137,
139,
139,
141,
143,
147,
149,
153,
154,
157,
158,
159,
160,
161,
162,
163,
164
},
aid2 {
122,
123,
127,
130,
21,
22,
23,
20,
24,
30,
29,
25,
31,
37,
38,
26,
28,
111,
123,
115,
130,
122,
141,
127,
143,
43,
44,
147,
149,
157,
158,
159,
160,
153,
154,
155,
156,
155,
156,
161,
162,
163,
164,
165,
165,
166,
166
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 479, 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 "2021.05.07"
},
value ival 29
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 35
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 87
},
{
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 "2021.05.07"
},
value binary '00000371F07FFE00000000000000000000000000000162C000003060
C180000000005801FE00001E00100000000D28C19E043FC0F2C99000A80335777400828020B102
2009D9A1B864988860F2C099B1942008609602C8C8071889C08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2,6-diamino-N-[(1S)-1-[[(1S)-2-[[2-[[(5S)-6-[[(5S)-6-
amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pent
anoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[
[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]amin
o]-3-phenyl-propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxo-hexyl]amino]-5-
[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1
H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-oxo-hexyl]amino]-2
-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]hexanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-
amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamid
o-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-
oxoethyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-4
-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxo
hexyl]amino]-6-oxohexyl]amino]-5-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-
5-carbamimidamido-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-ox
ohexyl]amino]-1-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-ph
enylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-amino-5-[[(2S)-2-[[2-[[(2S
)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentano
yl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]
-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino
]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoyl]amino
]-6-oxohexyl]amino]-5-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S
)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]
amino]hexanoyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3
-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S)-6-
amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamid
opentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino
]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]
amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-
5-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amin
o]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-oxohexyl]am
ino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2
-yl]hexanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2,6-bis(azanyl)-N-[(2S)-1-[[(2S)-1-[[2-[[(5S)-6-[[(5S
)-6-azanyl-5-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamim
idamido-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]ethan
oylamino]-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-methy
l-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]hexanoyl]amino]-6-ox
idanylidene-hexyl]amino]-5-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-5-car
bamimidamido-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]
ethanoylamino]-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-ethyl]amino]-1-oxi
danylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]he
xanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2,6-diamino-N-[(1S)-1-[[(1S)-2-[[2-[[(5S)-6-[[(5S)-6-
amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pent
anoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[
[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]amin
o]-3-phenyl-propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-keto-hexyl]amino]-5
-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(
1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-keto-hexyl]amino]
-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-3-methyl-butyl]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C114H183N35O19/c1-69(2)57-88(144-99(155)77(119)37
-15-22-48-115)109(165)148-90(59-71-31-7-5-8-32-71)106(162)135-65-94(150)128-52
-26-20-46-84(139-96(152)67-137-104(160)85(44-17-24-50-117)142-111(167)92(61-73
-63-133-81-41-13-11-35-75(73)81)146-101(157)79(121)39-29-55-131-113(124)125)10
3(159)130-54-28-19-43-83(98(123)154)141-108(164)87(47-21-27-53-129-95(151)66-1
36-107(163)91(60-72-33-9-6-10-34-72)149-110(166)89(58-70(3)4)145-100(156)78(12
0)38-16-23-49-116)140-97(153)68-138-105(161)86(45-18-25-51-118)143-112(168)93(
62-74-64-134-82-42-14-12-36-76(74)82)147-102(158)80(122)40-30-56-132-114(126)1
27/h5-14,31-36,41-42,63-64,69-70,77-80,83-93,133-134H,15-30,37-40,43-62,65-68,
115-122H2,1-4H3,(H2,123,154)(H,128,150)(H,129,151)(H,130,159)(H,135,162)(H,136
,163)(H,137,160)(H,138,161)(H,139,152)(H,140,153)(H,141,164)(H,142,167)(H,143,
168)(H,144,155)(H,145,156)(H,146,157)(H,147,158)(H,148,165)(H,149,166)(H4,124,
125,131)(H4,126,127,132)/t77-,78-,79-,80-,83-,84-,85-,86-,87-,88-,89-,90-,91-,
92-,93-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SJIJUPMWMYIHIG-XGSRYUOTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2347.4463036"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C114H183N35O19"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2347.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NCCCCC(C(=O)NCCCC
C(C(=O)N)NC(=O)C(CCCCNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)
N)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCNC(=N)N)N)NC(=O)C
NC(=O)C(CCCCN)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCCCN)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)NCCCC[C
@@H](C(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N
C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3
=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](
CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCCN)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 93, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2346.4429488"
}
},
count {
heavy-atom 168,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}