PC-Compounds ::= {
{
id {
id cid 16138008
},
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
},
element {
s,
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
8,
9,
9,
10,
11,
11,
12,
13,
14,
14,
15,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
24,
25,
26,
27,
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,
53,
54,
54,
55,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
60,
60,
60,
61,
62,
62,
62,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
74,
74,
75,
75,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
88,
88,
88,
89,
89,
89,
90,
90,
90,
91,
92,
92,
93,
93,
93,
94,
94,
95,
95,
95,
96,
97,
97,
98,
98,
98,
99,
99,
102,
102,
103,
103,
103,
105,
105,
105,
106,
106,
106,
107,
107,
107,
109,
109,
110,
110,
110,
111,
111,
112,
113,
113,
114,
114,
115,
115,
116,
116,
116,
117,
117,
118,
118,
119,
120,
121,
121,
122,
122,
122,
124,
124,
124,
125,
125,
126,
126,
127,
127,
128,
128,
129,
129
},
aid2 {
109,
116,
52,
53,
56,
158,
59,
61,
68,
73,
75,
188,
76,
78,
195,
77,
82,
87,
210,
87,
91,
96,
99,
230,
100,
231,
100,
102,
236,
101,
104,
108,
112,
120,
123,
130,
261,
48,
51,
53,
52,
55,
140,
54,
61,
144,
59,
62,
150,
63,
73,
162,
68,
72,
171,
74,
82,
177,
77,
80,
181,
76,
186,
187,
81,
91,
194,
92,
96,
209,
94,
214,
215,
97,
101,
216,
98,
104,
222,
103,
108,
228,
107,
112,
237,
115,
120,
248,
121,
123,
251,
122,
255,
256,
49,
52,
131,
50,
132,
133,
51,
134,
135,
136,
137,
54,
56,
138,
57,
59,
139,
60,
141,
58,
142,
143,
64,
65,
145,
146,
147,
148,
63,
66,
68,
149,
67,
151,
152,
153,
154,
155,
156,
157,
69,
70,
159,
71,
160,
161,
163,
164,
165,
166,
167,
168,
76,
169,
170,
75,
77,
172,
74,
78,
173,
79,
174,
175,
176,
178,
179,
180,
83,
87,
182,
82,
84,
183,
85,
184,
185,
86,
189,
190,
88,
89,
191,
90,
192,
193,
196,
197,
198,
199,
200,
201,
94,
202,
203,
92,
93,
204,
95,
205,
206,
207,
208,
100,
211,
212,
97,
99,
213,
101,
102,
217,
218,
219,
106,
220,
104,
105,
221,
109,
223,
224,
225,
226,
227,
108,
110,
229,
232,
233,
111,
234,
235,
113,
114,
115,
117,
238,
118,
239,
240,
241,
242,
243,
244,
119,
245,
119,
246,
247,
121,
249,
250,
123,
124,
252,
125,
253,
254,
126,
127,
128,
257,
129,
258,
130,
259,
130,
260
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
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 48,
above 29,
top 49,
bottom 52,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 31,
top 56,
bottom 53,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 30,
top 57,
bottom 59,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 4,
top 54,
bottom 60,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 32,
top 66,
bottom 68,
below 149,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 33,
top 67,
bottom 61,
below 151,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 34,
top 75,
bottom 77,
below 172,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 35,
top 78,
bottom 73,
below 173,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 9,
top 72,
bottom 79,
below 174,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 36,
top 83,
bottom 87,
below 182,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 38,
top 84,
bottom 82,
below 183,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 39,
top 93,
bottom 91,
below 204,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 41,
top 99,
bottom 96,
below 213,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 42,
top 102,
bottom 101,
below 217,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 102,
above 21,
top 98,
bottom 106,
below 220,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 103,
above 43,
top 105,
bottom 104,
below 221,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 44,
top 110,
bottom 108,
below 229,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 122,
above 47,
top 124,
bottom 123,
below 252,
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
},
conformers {
{
x {
{ 276549, 10, -4 },
{ 141972, 10, -4 },
{ 154415, 10, -4 },
{ 188299, 10, -4 },
{ 115991, 10, -4 },
{ 190378, 10, -4 },
{ 88671, 10, -4 },
{ 189184, 10, -4 },
{ 6135, 10, -3 },
{ 162732, 10, -4 },
{ 223068, 10, -4 },
{ 6135, 10, -3 },
{ 225147, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 223953, 10, -4 },
{ 259916, 10, -4 },
{ 249212, 10, -4 },
{ 274779, 10, -4 },
{ 26319, 10, -3 },
{ 292606, 10, -4 },
{ 258722, 10, -4 },
{ 294686, 10, -4 },
{ 293491, 10, -4 },
{ 295571, 10, -4 },
{ 311318, 10, -4 },
{ 279514, 10, -4 },
{ 291988, 10, -4 },
{ 159768, 10, -4 },
{ 133312, 10, -4 },
{ 173436, 10, -4 },
{ 105991, 10, -4 },
{ 194537, 10, -4 },
{ 78671, 10, -4 },
{ 208205, 10, -4 },
{ 5135, 10, -3 },
{ 174321, 10, -4 },
{ 229306, 10, -4 },
{ 242974, 10, -4 },
{ 201659, 10, -4 },
{ 264075, 10, -4 },
{ 277744, 10, -4 },
{ 298844, 10, -4 },
{ 312513, 10, -4 },
{ 299729, 10, -4 },
{ 296456, 10, -4 },
{ 300614, 10, -4 },
{ 150632, 10, -4 },
{ 151677, 10, -4 },
{ 161459, 10, -4 },
{ 166459, 10, -4 },
{ 141972, 10, -4 },
{ 161847, 10, -4 },
{ 171357, 10, -4 },
{ 124651, 10, -4 },
{ 178789, 10, -4 },
{ 124651, 10, -4 },
{ 115991, 10, -4 },
{ 115991, 10, -4 },
{ 17671, 10, -3 },
{ 182947, 10, -4 },
{ 97331, 10, -4 },
{ 185026, 10, -4 },
{ 115991, 10, -4 },
{ 107331, 10, -4 },
{ 97331, 10, -4 },
{ 177595, 10, -4 },
{ 88671, 10, -4 },
{ 88671, 10, -4 },
{ 105991, 10, -4 },
{ 179674, 10, -4 },
{ 7001, 10, -3 },
{ 196616, 10, -4 },
{ 206126, 10, -4 },
{ 7001, 10, -3 },
{ 172242, 10, -4 },
{ 6135, 10, -3 },
{ 213558, 10, -4 },
{ 78671, 10, -4 },
{ 4269, 10, -3 },
{ 219795, 10, -4 },
{ 217716, 10, -4 },
{ 4269, 10, -3 },
{ 212364, 10, -4 },
{ 3403, 10, -3 },
{ 214443, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 207011, 10, -4 },
{ 231385, 10, -4 },
{ 240895, 10, -4 },
{ 248327, 10, -4 },
{ 20909, 10, -3 },
{ 257837, 10, -4 },
{ 252485, 10, -4 },
{ 254564, 10, -4 },
{ 275664, 10, -4 },
{ 247133, 10, -4 },
{ 265269, 10, -4 },
{ 266154, 10, -4 },
{ 283096, 10, -4 },
{ 289333, 10, -4 },
{ 287254, 10, -4 },
{ 281902, 10, -4 },
{ 281017, 10, -4 },
{ 310433, 10, -4 },
{ 300923, 10, -4 },
{ 283981, 10, -4 },
{ 317865, 10, -4 },
{ 327375, 10, -4 },
{ 305081, 10, -4 },
{ 329455, 10, -4 },
{ 334807, 10, -4 },
{ 30716, 10, -3 },
{ 278629, 10, -4 },
{ 338965, 10, -4 },
{ 344317, 10, -4 },
{ 346397, 10, -4 },
{ 301808, 10, -4 },
{ 294376, 10, -4 },
{ 291103, 10, -4 },
{ 289024, 10, -4 },
{ 283672, 10, -4 },
{ 285751, 10, -4 },
{ 295261, 10, -4 },
{ 278319, 10, -4 },
{ 297341, 10, -4 },
{ 280399, 10, -4 },
{ 289909, 10, -4 },
{ 150957, 10, -4 },
{ 151029, 10, -4 },
{ 145477, 10, -4 },
{ 167123, 10, -4 },
{ 159543, 10, -4 },
{ 170608, 10, -4 },
{ 171475, 10, -4 },
{ 177254, 10, -4 },
{ 130021, 10, -4 },
{ 133312, 10, -4 },
{ 183396, 10, -4 },
{ 126772, 10, -4 },
{ 130757, 10, -4 },
{ 168829, 10, -4 },
{ 12136, 10, -3 },
{ 182774, 10, -4 },
{ 175421, 10, -4 },
{ 170645, 10, -4 },
{ 1027, 10, -2 },
{ 11136, 10, -3 },
{ 189634, 10, -4 },
{ 109791, 10, -4 },
{ 115991, 10, -4 },
{ 122191, 10, -4 },
{ 110431, 10, -4 },
{ 101961, 10, -4 },
{ 104231, 10, -4 },
{ 192907, 10, -4 },
{ 97331, 10, -4 },
{ 174309, 10, -4 },
{ 171846, 10, -4 },
{ 199144, 10, -4 },
{ 91771, 10, -4 },
{ 83301, 10, -4 },
{ 85571, 10, -4 },
{ 109091, 10, -4 },
{ 11136, 10, -3 },
{ 102891, 10, -4 },
{ 182959, 10, -4 },
{ 185422, 10, -4 },
{ 8404, 10, -3 },
{ 7538, 10, -3 },
{ 201519, 10, -4 },
{ 64641, 10, -4 },
{ 216468, 10, -4 },
{ 208672, 10, -4 },
{ 203598, 10, -4 },
{ 75571, 10, -4 },
{ 8404, 10, -3 },
{ 81771, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 221084, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 169714, 10, -4 },
{ 180218, 10, -4 },
{ 6135, 10, -3 },
{ 209078, 10, -4 },
{ 206615, 10, -4 },
{ 3403, 10, -3 },
{ 217728, 10, -4 },
{ 220191, 10, -4 },
{ 233913, 10, -4 },
{ 227676, 10, -4 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 203726, 10, -4 },
{ 201263, 10, -4 },
{ 246792, 10, -4 },
{ 251238, 10, -4 },
{ 243441, 10, -4 },
{ 212376, 10, -4 },
{ 214839, 10, -4 },
{ 238367, 10, -4 },
{ 2, 10, 0 },
{ 254927, 10, -4 },
{ 262723, 10, -4 },
{ 255853, 10, -4 },
{ 202948, 10, -4 },
{ 195762, 10, -4 },
{ 268682, 10, -4 },
{ 271057, 10, -4 },
{ 243847, 10, -4 },
{ 241384, 10, -4 },
{ 287703, 10, -4 },
{ 293941, 10, -4 },
{ 273136, 10, -4 },
{ 278616, 10, -4 },
{ 276153, 10, -4 },
{ 287081, 10, -4 },
{ 279728, 10, -4 },
{ 274952, 10, -4 },
{ 303451, 10, -4 },
{ 305826, 10, -4 },
{ 244604, 10, -4 },
{ 279387, 10, -4 },
{ 287266, 10, -4 },
{ 289729, 10, -4 },
{ 320776, 10, -4 },
{ 312979, 10, -4 },
{ 297214, 10, -4 },
{ 318409, 10, -4 },
{ 324847, 10, -4 },
{ 333518, 10, -4 },
{ 310446, 10, -4 },
{ 312909, 10, -4 },
{ 272564, 10, -4 },
{ 279918, 10, -4 },
{ 284693, 10, -4 },
{ 340254, 10, -4 },
{ 348925, 10, -4 },
{ 352293, 10, -4 },
{ 293832, 10, -4 },
{ 291091, 10, -4 },
{ 288628, 10, -4 },
{ 302352, 10, -4 },
{ 295711, 10, -4 },
{ 280386, 10, -4 },
{ 277923, 10, -4 },
{ 305221, 10, -4 },
{ 301903, 10, -4 },
{ 299869, 10, -4 },
{ 272423, 10, -4 },
{ 303237, 10, -4 },
{ 275791, 10, -4 },
{ 287381, 10, -4 }
},
y {
{ -42582, 10, -4 },
{ 121019, 10, -4 },
{ 115478, 10, -4 },
{ 122681, 10, -4 },
{ 146019, 10, -4 },
{ 112899, 10, -4 },
{ 121019, 10, -4 },
{ 76864, 10, -4 },
{ 116019, 10, -4 },
{ 76352, 10, -4 },
{ 84066, 10, -4 },
{ 146019, 10, -4 },
{ 74284, 10, -4 },
{ 136019, 10, -4 },
{ 121019, 10, -4 },
{ 38249, 10, -4 },
{ 35669, 10, -4 },
{ 2724, 10, -4 },
{ 49052, 10, -4 },
{ 61924, 10, -4 },
{ 6836, 10, -4 },
{ -366, 10, -4 },
{ -2946, 10, -4 },
{ -38981, 10, -4 },
{ -48763, 10, -4 },
{ -81197, 10, -4 },
{ -98181, 10, -4 },
{ -15687, 10, -3 },
{ 131951, 10, -4 },
{ 136019, 10, -4 },
{ 109298, 10, -4 },
{ 131019, 10, -4 },
{ 93336, 10, -4 },
{ 136019, 10, -4 },
{ 70683, 10, -4 },
{ 131019, 10, -4 },
{ 63481, 10, -4 },
{ 54721, 10, -4 },
{ 32068, 10, -4 },
{ 18175, 10, -4 },
{ 16106, 10, -4 },
{ -6547, 10, -4 },
{ -22508, 10, -4 },
{ -45162, 10, -4 },
{ -68326, 10, -4 },
{ -9458, 10, -3 },
{ -114143, 10, -4 },
{ 136019, 10, -4 },
{ 145964, 10, -4 },
{ 148043, 10, -4 },
{ 139383, 10, -4 },
{ 131019, 10, -4 },
{ 12217, 10, -3 },
{ 11908, 10, -3 },
{ 131019, 10, -4 },
{ 125771, 10, -4 },
{ 121019, 10, -4 },
{ 116019, 10, -4 },
{ 136019, 10, -4 },
{ 135552, 10, -4 },
{ 106208, 10, -4 },
{ 136019, 10, -4 },
{ 96426, 10, -4 },
{ 106019, 10, -4 },
{ 121019, 10, -4 },
{ 146019, 10, -4 },
{ 89735, 10, -4 },
{ 131019, 10, -4 },
{ 151019, 10, -4 },
{ 151019, 10, -4 },
{ 79954, 10, -4 },
{ 131019, 10, -4 },
{ 83555, 10, -4 },
{ 80465, 10, -4 },
{ 121019, 10, -4 },
{ 73262, 10, -4 },
{ 136019, 10, -4 },
{ 87156, 10, -4 },
{ 116019, 10, -4 },
{ 136019, 10, -4 },
{ 57812, 10, -4 },
{ 67593, 10, -4 },
{ 146019, 10, -4 },
{ 5112, 10, -3 },
{ 151019, 10, -4 },
{ 41339, 10, -4 },
{ 131019, 10, -4 },
{ 161019, 10, -4 },
{ 146019, 10, -4 },
{ 34647, 10, -4 },
{ 4494, 10, -3 },
{ 4185, 10, -3 },
{ 48541, 10, -4 },
{ 24866, 10, -4 },
{ 45451, 10, -4 },
{ 28978, 10, -4 },
{ 19197, 10, -4 },
{ 3235, 10, -4 },
{ 12505, 10, -4 },
{ 52142, 10, -4 },
{ 6325, 10, -4 },
{ 9926, 10, -4 },
{ -19418, 10, -4 },
{ -9637, 10, -4 },
{ -2611, 10, -3 },
{ 19708, 10, -4 },
{ -3538, 10, -3 },
{ -3229, 10, -3 },
{ -35891, 10, -4 },
{ -28689, 10, -4 },
{ -31779, 10, -4 },
{ -51853, 10, -4 },
{ -4156, 10, -3 },
{ -25088, 10, -4 },
{ -61634, 10, -4 },
{ -52364, 10, -4 },
{ -44651, 10, -4 },
{ -28178, 10, -4 },
{ -37959, 10, -4 },
{ -78107, 10, -4 },
{ -84799, 10, -4 },
{ -111053, 10, -4 },
{ -101271, 10, -4 },
{ -117744, 10, -4 },
{ -127526, 10, -4 },
{ -130616, 10, -4 },
{ -134217, 10, -4 },
{ -140397, 10, -4 },
{ -143998, 10, -4 },
{ -147089, 10, -4 },
{ 129827, 10, -4 },
{ 15213, 10, -3 },
{ 145964, 10, -4 },
{ 150565, 10, -4 },
{ 153939, 10, -4 },
{ 134775, 10, -4 },
{ 143027, 10, -4 },
{ 117164, 10, -4 },
{ 127919, 10, -4 },
{ 142219, 10, -4 },
{ 129919, 10, -4 },
{ 115192, 10, -4 },
{ 122095, 10, -4 },
{ 105149, 10, -4 },
{ 112919, 10, -4 },
{ 136841, 10, -4 },
{ 141617, 10, -4 },
{ 134263, 10, -4 },
{ 139119, 10, -4 },
{ 127919, 10, -4 },
{ 100575, 10, -4 },
{ 106019, 10, -4 },
{ 99819, 10, -4 },
{ 106019, 10, -4 },
{ 126388, 10, -4 },
{ 124119, 10, -4 },
{ 115649, 10, -4 },
{ 126829, 10, -4 },
{ 152219, 10, -4 },
{ 94993, 10, -4 },
{ 87413, 10, -4 },
{ 97485, 10, -4 },
{ 156388, 10, -4 },
{ 154119, 10, -4 },
{ 145649, 10, -4 },
{ 145649, 10, -4 },
{ 154119, 10, -4 },
{ 156388, 10, -4 },
{ 74696, 10, -4 },
{ 82276, 10, -4 },
{ 139119, 10, -4 },
{ 127919, 10, -4 },
{ 76316, 10, -4 },
{ 124119, 10, -4 },
{ 9263, 10, -3 },
{ 90973, 10, -4 },
{ 66535, 10, -4 },
{ 110649, 10, -4 },
{ 112919, 10, -4 },
{ 121388, 10, -4 },
{ 127919, 10, -4 },
{ 139119, 10, -4 },
{ 51747, 10, -4 },
{ 144942, 10, -4 },
{ 151845, 10, -4 },
{ 59332, 10, -4 },
{ 61565, 10, -4 },
{ 109819, 10, -4 },
{ 56378, 10, -4 },
{ 48798, 10, -4 },
{ 144819, 10, -4 },
{ 36081, 10, -4 },
{ 43661, 10, -4 },
{ 5887, 10, -3 },
{ 88214, 10, -4 },
{ 161019, 10, -4 },
{ 167219, 10, -4 },
{ 161019, 10, -4 },
{ 151388, 10, -4 },
{ 142919, 10, -4 },
{ 140649, 10, -4 },
{ 39905, 10, -4 },
{ 32325, 10, -4 },
{ 39934, 10, -4 },
{ 54015, 10, -4 },
{ 52358, 10, -4 },
{ 19608, 10, -4 },
{ 27189, 10, -4 },
{ 2792, 10, -3 },
{ 132919, 10, -4 },
{ 39977, 10, -4 },
{ 41634, 10, -4 },
{ 13132, 10, -4 },
{ 1211, 10, -3 },
{ 20091, 10, -4 },
{ 20255, 10, -4 },
{ -914, 10, -4 },
{ 17763, 10, -4 },
{ 10183, 10, -4 },
{ 14075, 10, -4 },
{ -1527, 10, -3 },
{ -10695, 10, -4 },
{ -20852, 10, -4 },
{ -28432, 10, -4 },
{ 20997, 10, -4 },
{ 25772, 10, -4 },
{ 18418, 10, -4 },
{ -1836, 10, -3 },
{ -39529, 10, -4 },
{ -1425, 10, -4 },
{ 53201, 10, -4 },
{ -41149, 10, -4 },
{ -33569, 10, -4 },
{ -23215, 10, -4 },
{ -24872, 10, -4 },
{ 10984, 10, -4 },
{ -47078, 10, -4 },
{ -45709, 10, -4 },
{ -19023, 10, -4 },
{ -66892, 10, -4 },
{ -59312, 10, -4 },
{ -53653, 10, -4 },
{ -58428, 10, -4 },
{ -51075, 10, -4 },
{ -50715, 10, -4 },
{ -24029, 10, -4 },
{ -39875, 10, -4 },
{ -6641, 10, -3 },
{ -79541, 10, -4 },
{ -87121, 10, -4 },
{ -96496, 10, -4 },
{ -106904, 10, -4 },
{ -112486, 10, -4 },
{ -120067, 10, -4 },
{ -109994, 10, -4 },
{ -120207, 10, -4 },
{ -126467, 10, -4 },
{ -132301, 10, -4 },
{ -142313, 10, -4 },
{ -148147, 10, -4 },
{ -161019, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
48,
54,
55,
56,
62,
63,
72,
74,
75,
80,
81,
92,
97,
98,
102,
103,
107,
111,
111,
113,
114,
117,
118,
122,
125,
125,
126,
127,
128,
129
},
aid2 {
52,
31,
30,
4,
32,
33,
34,
35,
9,
36,
38,
39,
41,
42,
21,
43,
44,
113,
114,
117,
118,
119,
119,
47,
126,
127,
128,
129,
130,
130
}
}
}
}
}
},
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 { 378, 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 30
},
{
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 26
},
{
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 59
},
{
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 '00000371F07FFE004000000000000000000000000001600000003060
00000000000000014000001E04100800000D3CE5D806B20E83C00208880221D218000200002020
100888818E08880A7636A2913394700026F611989807BCDFA28E20000000000000004000000000
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 "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[
[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)
-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]a
mino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-
3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]
hexanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-bu
tanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butano
yl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-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 "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3R)-2-
[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S
)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-o
xoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)-1-
oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-car
boxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-diox
opentyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl
-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-m
ethylpentanoic 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 "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2
-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2<
I>S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-a
mino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpro
panoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydro
xypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]
amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4
-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-met
hylpentanoic 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 "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[
[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)
-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]a
mino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-
hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexan
oyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]p
yrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-
3-hydroxybutanoyl]amino]-4-methylpentanoic 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 "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[
[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2
S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoy
lamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amin
o]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidany
lidene-pentanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyli
dene-pentanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-met
hyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-met
hyl-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 "(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[
[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)
-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]a
mino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-h
ydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]hex
anoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-buta
noyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydrox
y-butanoyl]amino]-4-methyl-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/C83H131N19O27S/c1-41(2)33-55(75(120)98-65(43(5)6)
79(124)100-67(45(8)106)80(125)95-57(83(128)129)34-42(3)4)94-78(123)60-20-16-31
-102(60)82(127)68(46(9)107)101-72(117)52(25-27-61(86)109)91-76(121)58(39-103)9
6-70(115)51(19-14-15-30-84)90-71(116)53(26-28-64(112)113)92-77(122)59(40-104)9
7-81(126)66(44(7)105)99-73(118)54(29-32-130-10)93-74(119)56(36-47-17-12-11-13-
18-47)89-63(111)38-87-62(110)37-88-69(114)50(85)35-48-21-23-49(108)24-22-48/h1
1-13,17-18,21-24,41-46,50-60,65-68,103-108H,14-16,19-20,25-40,84-85H2,1-10H3,(
H2,86,109)(H,87,110)(H,88,114)(H,89,111)(H,90,116)(H,91,121)(H,92,122)(H,93,11
9)(H,94,123)(H,95,125)(H,96,115)(H,97,126)(H,98,120)(H,99,118)(H,100,124)(H,10
1,117)(H,112,113)(H,128,129)/t44-,45-,46-,50+,51+,52+,53+,54+,55+,56+,57+,58+,
59+,60+,65+,66+,67+,68+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GASYAMBJHBRTOE-WHDBNHDESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -86, 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 "1857.9182512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C83H131N19O27S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1859.1"
},
{
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(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)
NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC
C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O
)CNC(=O)C(CC3=CC=C(C=C3)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](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N
[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=
O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(
=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=
O)CNC(=O)[C@H](CC3=CC=C(C=C3)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 { 773, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1857.9182512"
}
},
count {
heavy-atom 130,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}