PC-Compounds ::= {
{
id {
id cid 70686566
},
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
},
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
10,
11,
12,
13,
14,
15,
15,
16,
17,
18,
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,
44,
44,
44,
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,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
60,
60,
60,
62,
62,
62,
63,
63,
63,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
79,
79,
80,
80,
80,
81,
81,
82,
82,
82,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
87,
89,
89,
91,
91,
91,
93,
93,
93,
94,
94,
94,
95,
95,
96,
96,
97,
97,
98,
98,
98,
101,
101,
102,
102,
102,
103,
103,
104,
104,
104,
105,
105,
106,
106,
107,
108,
109,
109,
110,
111,
112,
112,
113,
113,
115,
115,
116,
116,
116,
117,
117,
117,
119,
119,
120,
120,
120,
121,
121,
122,
122,
123,
123,
124,
125,
125,
125,
126,
128,
128,
129,
130,
130,
132,
132,
132
},
aid2 {
58,
59,
61,
64,
70,
77,
78,
96,
247,
87,
88,
90,
92,
99,
100,
118,
261,
114,
126,
131,
266,
131,
46,
58,
150,
47,
61,
151,
55,
59,
157,
50,
77,
162,
60,
70,
176,
53,
87,
180,
64,
84,
184,
71,
90,
195,
78,
82,
196,
75,
92,
199,
80,
100,
215,
97,
99,
216,
88,
104,
220,
79,
225,
226,
83,
227,
228,
89,
127,
229,
107,
108,
230,
91,
126,
231,
86,
232,
233,
110,
111,
242,
114,
117,
244,
127,
262,
263,
130,
133,
264,
127,
265,
133,
267,
268,
133,
269,
48,
64,
134,
51,
59,
135,
49,
136,
137,
67,
68,
138,
52,
58,
139,
54,
140,
141,
57,
142,
143,
56,
61,
144,
63,
145,
146,
65,
70,
147,
62,
148,
149,
69,
152,
153,
66,
78,
154,
73,
155,
156,
79,
158,
159,
81,
160,
161,
76,
163,
164,
165,
166,
167,
168,
169,
170,
83,
171,
172,
72,
88,
173,
74,
174,
175,
86,
177,
178,
93,
94,
179,
77,
96,
181,
89,
182,
183,
185,
186,
85,
99,
187,
105,
106,
92,
102,
188,
189,
190,
90,
191,
192,
95,
193,
194,
197,
198,
97,
200,
201,
98,
100,
202,
203,
204,
205,
206,
207,
208,
101,
108,
209,
210,
211,
212,
103,
213,
214,
107,
115,
217,
218,
219,
109,
111,
114,
116,
221,
112,
222,
113,
223,
119,
224,
110,
121,
123,
234,
118,
235,
118,
236,
122,
237,
238,
239,
240,
120,
131,
241,
124,
243,
125,
245,
246,
128,
248,
124,
249,
129,
250,
251,
130,
252,
253,
132,
129,
254,
255,
256,
257,
258,
259,
260
},
order {
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
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,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 46,
above 20,
top 48,
bottom 64,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 21,
top 51,
bottom 59,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 23,
top 52,
bottom 58,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 25,
top 56,
bottom 61,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 22,
top 65,
bottom 70,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 24,
top 66,
bottom 78,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 27,
top 72,
bottom 88,
below 173,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 29,
top 96,
bottom 77,
below 181,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 30,
top 85,
bottom 99,
below 187,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 28,
top 102,
bottom 92,
below 188,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 37,
top 98,
bottom 100,
below 202,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 104,
above 32,
top 116,
bottom 114,
below 221,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 117,
above 40,
top 120,
bottom 131,
below 241,
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
},
conformers {
{
x {
{ 177953, 10, -4 },
{ 73356, 10, -4 },
{ 100677, 10, -4 },
{ 182639, 10, -4 },
{ 68671, 10, -4 },
{ 150632, 10, -4 },
{ 95991, 10, -4 },
{ 150632, 10, -4 },
{ 127998, 10, -4 },
{ 127998, 10, -4 },
{ 155318, 10, -4 },
{ 123312, 10, -4 },
{ 155318, 10, -4 },
{ 182639, 10, -4 },
{ 25369, 10, -4 },
{ 100677, 10, -4 },
{ 208619, 10, -4 },
{ 64696, 10, -4 },
{ 73356, 10, -4 },
{ 199959, 10, -4 },
{ 90677, 10, -4 },
{ 5135, 10, -3 },
{ 160632, 10, -4 },
{ 78671, 10, -4 },
{ 117998, 10, -4 },
{ 172639, 10, -4 },
{ 145318, 10, -4 },
{ 105991, 10, -4 },
{ 133312, 10, -4 },
{ 172639, 10, -4 },
{ 145318, 10, -4 },
{ 117998, 10, -4 },
{ 47376, 10, -4 },
{ 195273, 10, -4 },
{ 87331, 10, -4 },
{ 139569, 10, -4 },
{ 199959, 10, -4 },
{ 92017, 10, -4 },
{ 16689, 10, -3 },
{ 90677, 10, -4 },
{ 104651, 10, -4 },
{ 64696, 10, -4 },
{ 95991, 10, -4 },
{ 56036, 10, -4 },
{ 73356, 10, -4 },
{ 191299, 10, -4 },
{ 82017, 10, -4 },
{ 191299, 10, -4 },
{ 199959, 10, -4 },
{ 169292, 10, -4 },
{ 82017, 10, -4 },
{ 169292, 10, -4 },
{ 109337, 10, -4 },
{ 73356, 10, -4 },
{ 6001, 10, -3 },
{ 109337, 10, -4 },
{ 177953, 10, -4 },
{ 177953, 10, -4 },
{ 73357, 10, -4 },
{ 87331, 10, -4 },
{ 100677, 10, -4 },
{ 100677, 10, -4 },
{ 64696, 10, -4 },
{ 182639, 10, -4 },
{ 6001, 10, -3 },
{ 87331, 10, -4 },
{ 199959, 10, -4 },
{ 208619, 10, -4 },
{ 177953, 10, -4 },
{ 68671, 10, -4 },
{ 136658, 10, -4 },
{ 136658, 10, -4 },
{ 100677, 10, -4 },
{ 127998, 10, -4 },
{ 141972, 10, -4 },
{ 78671, 10, -4 },
{ 150632, 10, -4 },
{ 95991, 10, -4 },
{ 56036, 10, -4 },
{ 163978, 10, -4 },
{ 5135, 10, -3 },
{ 114651, 10, -4 },
{ 186613, 10, -4 },
{ 163978, 10, -4 },
{ 163978, 10, -4 },
{ 92017, 10, -4 },
{ 127998, 10, -4 },
{ 127998, 10, -4 },
{ 78671, 10, -4 },
{ 155318, 10, -4 },
{ 191299, 10, -4 },
{ 123312, 10, -4 },
{ 127998, 10, -4 },
{ 119337, 10, -4 },
{ 155318, 10, -4 },
{ 141972, 10, -4 },
{ 136658, 10, -4 },
{ 191299, 10, -4 },
{ 155318, 10, -4 },
{ 182639, 10, -4 },
{ 154288, 10, -4 },
{ 114651, 10, -4 },
{ 182639, 10, -4 },
{ 109337, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 144502, 10, -4 },
{ 14624, 10, -3 },
{ 181608, 10, -4 },
{ 171823, 10, -4 },
{ 173561, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 100677, 10, -4 },
{ 160966, 10, -4 },
{ 109337, 10, -4 },
{ 82017, 10, -4 },
{ 3403, 10, -3 },
{ 141396, 10, -4 },
{ 82017, 10, -4 },
{ 188286, 10, -4 },
{ 157859, 10, -4 },
{ 168716, 10, -4 },
{ 148074, 10, -4 },
{ 73356, 10, -4 },
{ 208619, 10, -4 },
{ 95991, 10, -4 },
{ 18518, 10, -3 },
{ 175395, 10, -4 },
{ 73356, 10, -4 },
{ 73357, 10, -4 },
{ 21728, 10, -3 },
{ 64696, 10, -4 },
{ 196668, 10, -4 },
{ 87386, 10, -4 },
{ 189178, 10, -4 },
{ 185193, 10, -4 },
{ 19459, 10, -3 },
{ 163923, 10, -4 },
{ 88123, 10, -4 },
{ 84137, 10, -4 },
{ 167172, 10, -4 },
{ 163187, 10, -4 },
{ 114707, 10, -4 },
{ 77342, 10, -4 },
{ 69371, 10, -4 },
{ 54641, 10, -4 },
{ 111458, 10, -4 },
{ 115443, 10, -4 },
{ 205328, 10, -4 },
{ 96046, 10, -4 },
{ 180073, 10, -4 },
{ 184058, 10, -4 },
{ 87331, 10, -4 },
{ 98556, 10, -4 },
{ 94571, 10, -4 },
{ 5672, 10, -3 },
{ 60711, 10, -4 },
{ 68682, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 166001, 10, -4 },
{ 89451, 10, -4 },
{ 93437, 10, -4 },
{ 206159, 10, -4 },
{ 199959, 10, -4 },
{ 193759, 10, -4 },
{ 205519, 10, -4 },
{ 213989, 10, -4 },
{ 211719, 10, -4 },
{ 175832, 10, -4 },
{ 171847, 10, -4 },
{ 142027, 10, -4 },
{ 142764, 10, -4 },
{ 138778, 10, -4 },
{ 8404, 10, -3 },
{ 102798, 10, -4 },
{ 106783, 10, -4 },
{ 127998, 10, -4 },
{ 123367, 10, -4 },
{ 136603, 10, -4 },
{ 7655, 10, -3 },
{ 72565, 10, -4 },
{ 178008, 10, -4 },
{ 60021, 10, -4 },
{ 52051, 10, -4 },
{ 169348, 10, -4 },
{ 109282, 10, -4 },
{ 190598, 10, -4 },
{ 182628, 10, -4 },
{ 159993, 10, -4 },
{ 167964, 10, -4 },
{ 166099, 10, -4 },
{ 170084, 10, -4 },
{ 150687, 10, -4 },
{ 11136, 10, -3 },
{ 89896, 10, -4 },
{ 85911, 10, -4 },
{ 138681, 10, -4 },
{ 72565, 10, -4 },
{ 7655, 10, -3 },
{ 196668, 10, -4 },
{ 134198, 10, -4 },
{ 127998, 10, -4 },
{ 121798, 10, -4 },
{ 116237, 10, -4 },
{ 113968, 10, -4 },
{ 122437, 10, -4 },
{ 135866, 10, -4 },
{ 139851, 10, -4 },
{ 140643, 10, -4 },
{ 132673, 10, -4 },
{ 197405, 10, -4 },
{ 193419, 10, -4 },
{ 178008, 10, -4 },
{ 150687, 10, -4 },
{ 120851, 10, -4 },
{ 114651, 10, -4 },
{ 108451, 10, -4 },
{ 123367, 10, -4 },
{ 114707, 10, -4 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 144962, 10, -4 },
{ 42006, 10, -4 },
{ 47376, 10, -4 },
{ 200643, 10, -4 },
{ 195273, 10, -4 },
{ 87331, 10, -4 },
{ 133406, 10, -4 },
{ 199959, 10, -4 },
{ 86647, 10, -4 },
{ 97386, 10, -4 },
{ 172282, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 167033, 10, -4 },
{ 103137, 10, -4 },
{ 109337, 10, -4 },
{ 115537, 10, -4 },
{ 87386, 10, -4 },
{ 160726, 10, -4 },
{ 135329, 10, -4 },
{ 96046, 10, -4 },
{ 88123, 10, -4 },
{ 84137, 10, -4 },
{ 150632, 10, -4 },
{ 194353, 10, -4 },
{ 162, 10, -1 },
{ 16265, 10, -3 },
{ 146148, 10, -4 },
{ 67251, 10, -4 },
{ 71236, 10, -4 },
{ 18932, 10, -3 },
{ 173469, 10, -4 },
{ 79462, 10, -4 },
{ 75477, 10, -4 },
{ 21418, 10, -3 },
{ 222649, 10, -4 },
{ 22038, 10, -3 },
{ 2, 10, 0 },
{ 110021, 10, -4 },
{ 104651, 10, -4 },
{ 59327, 10, -4 },
{ 10136, 10, -3 },
{ 59327, 10, -4 },
{ 56036, 10, -4 },
{ 50667, 10, -4 },
{ 73356, 10, -4 }
},
y {
{ -16151, 10, -4 },
{ -86151, 10, -4 },
{ -61151, 10, -4 },
{ 53849, 10, -4 },
{ -16151, 10, -4 },
{ 8849, 10, -4 },
{ 8849, 10, -4 },
{ -21151, 10, -4 },
{ -86151, 10, -4 },
{ 53849, 10, -4 },
{ 78849, 10, -4 },
{ -16151, 10, -4 },
{ -61151, 10, -4 },
{ -86151, 10, -4 },
{ 28849, 10, -4 },
{ 78849, 10, -4 },
{ -61151, 10, -4 },
{ 68849, 10, -4 },
{ 53849, 10, -4 },
{ 63849, 10, -4 },
{ -76151, 10, -4 },
{ -6151, 10, -4 },
{ -6151, 10, -4 },
{ -1151, 10, -4 },
{ -71151, 10, -4 },
{ 68849, 10, -4 },
{ 63849, 10, -4 },
{ -6151, 10, -4 },
{ -1151, 10, -4 },
{ -71151, 10, -4 },
{ -76151, 10, -4 },
{ 68849, 10, -4 },
{ -61151, 10, -4 },
{ 23849, 10, -4 },
{ -36151, 10, -4 },
{ -9447, 10, -3 },
{ -76151, 10, -4 },
{ -116151, 10, -4 },
{ -52832, 10, -4 },
{ 63849, 10, -4 },
{ -36151, 10, -4 },
{ 98849, 10, -4 },
{ -21151, 10, -4 },
{ 113849, 10, -4 },
{ 113849, 10, -4 },
{ 68849, 10, -4 },
{ -71151, 10, -4 },
{ 78849, 10, -4 },
{ 83849, 10, -4 },
{ -1151, 10, -4 },
{ -61151, 10, -4 },
{ 8849, 10, -4 },
{ -76151, 10, -4 },
{ -56151, 10, -4 },
{ -1151, 10, -4 },
{ -86151, 10, -4 },
{ 13849, 10, -4 },
{ -6151, 10, -4 },
{ -76151, 10, -4 },
{ -6151, 10, -4 },
{ -71151, 10, -4 },
{ -91151, 10, -4 },
{ -61151, 10, -4 },
{ 63849, 10, -4 },
{ 8849, 10, -4 },
{ -16151, 10, -4 },
{ 93849, 10, -4 },
{ 78849, 10, -4 },
{ 23849, 10, -4 },
{ -6151, 10, -4 },
{ 68849, 10, -4 },
{ 78849, 10, -4 },
{ -101151, 10, -4 },
{ 83849, 10, -4 },
{ -6151, 10, -4 },
{ -21151, 10, -4 },
{ -1151, 10, -4 },
{ -1151, 10, -4 },
{ -56151, 10, -4 },
{ -76151, 10, -4 },
{ 13849, 10, -4 },
{ -1151, 10, -4 },
{ 28849, 10, -4 },
{ 63849, 10, -4 },
{ -86151, 10, -4 },
{ -106151, 10, -4 },
{ -76151, 10, -4 },
{ 63849, 10, -4 },
{ -31151, 10, -4 },
{ 68849, 10, -4 },
{ -71151, 10, -4 },
{ -6151, 10, -4 },
{ 93849, 10, -4 },
{ 78849, 10, -4 },
{ -91151, 10, -4 },
{ -16151, 10, -4 },
{ -71151, 10, -4 },
{ -61151, 10, -4 },
{ -71151, 10, -4 },
{ -76151, 10, -4 },
{ -101038, 10, -4 },
{ 8849, 10, -4 },
{ -56151, 10, -4 },
{ 63849, 10, -4 },
{ 23849, 10, -4 },
{ 8849, 10, -4 },
{ -103101, 10, -4 },
{ -871, 10, -2 },
{ -46264, 10, -4 },
{ -44202, 10, -4 },
{ -60202, 10, -4 },
{ 28849, 10, -4 },
{ 13849, 10, -4 },
{ 68849, 10, -4 },
{ -108481, 10, -4 },
{ 53849, 10, -4 },
{ 68849, 10, -4 },
{ 23849, 10, -4 },
{ -112606, 10, -4 },
{ 78849, 10, -4 },
{ -38821, 10, -4 },
{ -117987, 10, -4 },
{ -34697, 10, -4 },
{ -120049, 10, -4 },
{ 83849, 10, -4 },
{ -71151, 10, -4 },
{ -31151, 10, -4 },
{ -29316, 10, -4 },
{ -27254, 10, -4 },
{ 93849, 10, -4 },
{ 63849, 10, -4 },
{ -76151, 10, -4 },
{ 108849, 10, -4 },
{ 71949, 10, -4 },
{ -68051, 10, -4 },
{ 84675, 10, -4 },
{ 77772, 10, -4 },
{ 86949, 10, -4 },
{ 1949, 10, -4 },
{ -62228, 10, -4 },
{ -55325, 10, -4 },
{ 14675, 10, -4 },
{ 7772, 10, -4 },
{ -79251, 10, -4 },
{ -51402, 10, -4 },
{ -51402, 10, -4 },
{ 1949, 10, -4 },
{ -91977, 10, -4 },
{ -85075, 10, -4 },
{ 60749, 10, -4 },
{ -79251, 10, -4 },
{ 8023, 10, -4 },
{ 14925, 10, -4 },
{ 49, 10, -4 },
{ -85325, 10, -4 },
{ -92228, 10, -4 },
{ -9251, 10, -4 },
{ -65901, 10, -4 },
{ -65901, 10, -4 },
{ 7772, 10, -4 },
{ 14675, 10, -4 },
{ -9251, 10, -4 },
{ -21977, 10, -4 },
{ -15075, 10, -4 },
{ 93849, 10, -4 },
{ 100049, 10, -4 },
{ 93849, 10, -4 },
{ 7348, 10, -3 },
{ 75749, 10, -4 },
{ 84218, 10, -4 },
{ 29675, 10, -4 },
{ 22772, 10, -4 },
{ 71949, 10, -4 },
{ 77772, 10, -4 },
{ 84675, 10, -4 },
{ 1949, 10, -4 },
{ -106977, 10, -4 },
{ -100075, 10, -4 },
{ 77649, 10, -4 },
{ -68051, 10, -4 },
{ -9251, 10, -4 },
{ -15325, 10, -4 },
{ -22228, 10, -4 },
{ 71949, 10, -4 },
{ -51402, 10, -4 },
{ -51402, 10, -4 },
{ -79251, 10, -4 },
{ 1949, 10, -4 },
{ 33598, 10, -4 },
{ 33598, 10, -4 },
{ 59099, 10, -4 },
{ 59099, 10, -4 },
{ -91977, 10, -4 },
{ -85075, 10, -4 },
{ 60749, 10, -4 },
{ -9251, 10, -4 },
{ -100325, 10, -4 },
{ -107228, 10, -4 },
{ 1949, 10, -4 },
{ -30075, 10, -4 },
{ -36977, 10, -4 },
{ -68051, 10, -4 },
{ 93849, 10, -4 },
{ 100049, 10, -4 },
{ 93849, 10, -4 },
{ 84218, 10, -4 },
{ 75749, 10, -4 },
{ 7348, 10, -3 },
{ -15075, 10, -4 },
{ -21977, 10, -4 },
{ -66402, 10, -4 },
{ -66402, 10, -4 },
{ -62228, 10, -4 },
{ -55325, 10, -4 },
{ -68051, 10, -4 },
{ -79251, 10, -4 },
{ 8849, 10, -4 },
{ 15049, 10, -4 },
{ 8849, 10, -4 },
{ 71949, 10, -4 },
{ 60749, 10, -4 },
{ 26949, 10, -4 },
{ 2649, 10, -4 },
{ -81033, 10, -4 },
{ -58051, 10, -4 },
{ -67351, 10, -4 },
{ 26949, 10, -4 },
{ 17649, 10, -4 },
{ -42351, 10, -4 },
{ -93801, 10, -4 },
{ -82351, 10, -4 },
{ -119251, 10, -4 },
{ -119251, 10, -4 },
{ -66269, 10, -4 },
{ 35049, 10, -4 },
{ 10749, 10, -4 },
{ -107203, 10, -4 },
{ 53849, 10, -4 },
{ 47649, 10, -4 },
{ 53849, 10, -4 },
{ 71949, 10, -4 },
{ -53502, 10, -4 },
{ -113884, 10, -4 },
{ 60749, 10, -4 },
{ 77772, 10, -4 },
{ 84675, 10, -4 },
{ -27351, 10, -4 },
{ -401, 10, -2 },
{ -122601, 10, -4 },
{ -33418, 10, -4 },
{ -125942, 10, -4 },
{ 84926, 10, -4 },
{ 78023, 10, -4 },
{ -24701, 10, -4 },
{ -2136, 10, -3 },
{ 92772, 10, -4 },
{ 99675, 10, -4 },
{ -81521, 10, -4 },
{ -79251, 10, -4 },
{ -70782, 10, -4 },
{ 25749, 10, -4 },
{ -33051, 10, -4 },
{ -42351, 10, -4 },
{ 95749, 10, -4 },
{ -18051, 10, -4 },
{ 65749, 10, -4 },
{ 120049, 10, -4 },
{ 110749, 10, -4 },
{ 120049, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
36,
36,
39,
39,
46,
47,
50,
53,
55,
60,
71,
75,
80,
81,
81,
82,
91,
95,
95,
101,
101,
103,
103,
104,
105,
106,
107,
109,
109,
110,
112,
113,
115,
117,
119,
121,
122,
123,
128
},
aid2 {
107,
108,
110,
111,
20,
21,
23,
25,
22,
24,
27,
29,
30,
105,
106,
28,
37,
101,
108,
107,
115,
109,
111,
32,
112,
113,
119,
110,
121,
123,
118,
118,
122,
40,
124,
128,
124,
129,
129
}
}
}
}
}
},
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 { 38, 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 "2021.05.07"
},
value ival 24
},
{
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 29
},
{
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 63
},
{
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
C000000000005801FE00001E00100800000D2CE19E063FCEF2C99200A80335F77C00828020B122
2009D9A1BE6C988A76F6C299B394700866F613D8D80798D9E28EA0000000000200004000000000
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-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(
1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-
6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]a
mino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-
6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentan
oyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(
1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoet
hyl]amino]-6-amino-1-oxohexyl]amino]-6-amino-1-oxohexyl]amino]-3-(4-hydroxyphe
nyl)-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino
]-3-hydroxy-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-4-methyl-1-oxopentyl]
amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-5-carb
amimidamidopentanoic acid"
},
{
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-[[(2S)-2-[[(2S)-2-[[2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-
acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)pro
panoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-(4-
hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amin
o]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]ac
etyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoi
c acid"
},
{
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-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(
1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-
6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami
no]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino
]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentano
yl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid"
},
{
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-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H
-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-6
-azanyl-hexanoyl]amino]-6-azanyl-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]
amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl
]amino]-6-azanyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-4-met
hyl-pentanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoic acid"
},
{
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-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(
1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-
6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]a
mino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-
6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentan
oyl]amino]propanoyl]amino]-5-guanidino-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C88H136N26O19/c1-48(2)38-66(76(122)100-46-73(119)
106-67(39-49(3)4)82(128)103-50(5)74(120)110-65(86(132)133)28-19-37-97-88(94)95
)111-80(126)63(26-14-17-35-91)109-85(131)71(47-115)114-75(121)51(6)102-78(124)
64(27-18-36-96-87(92)93)108-83(129)68(40-53-29-31-56(117)32-30-53)112-81(127)6
2(25-13-16-34-90)107-79(125)61(24-12-15-33-89)105-72(118)45-101-77(123)69(41-5
4-43-98-59-22-10-8-20-57(54)59)113-84(130)70(104-52(7)116)42-55-44-99-60-23-11
-9-21-58(55)60/h8-11,20-23,29-32,43-44,48-51,61-71,98-99,115,117H,12-19,24-28,
33-42,45-47,89-91H2,1-7H3,(H,100,122)(H,101,123)(H,102,124)(H,103,128)(H,104,1
16)(H,105,118)(H,106,119)(H,107,125)(H,108,129)(H,109,131)(H,110,120)(H,111,12
6)(H,112,127)(H,113,130)(H,114,121)(H,132,133)(H4,92,93,96)(H4,94,95,97)/t50-,
51-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MOXHERJZICPFHJ-OESUGZEZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -32, 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 "1861.04750621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C88H136N26O19"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1862.2"
},
{
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(C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C
(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=C
(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(
CC4=CNC5=CC=CC=C54)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC
(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)
NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@
H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)
NC(=O)C"
},
{
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 { 748, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1861.04750621"
}
},
count {
heavy-atom 133,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}