PC-Compounds ::= {
{
id {
id cid 5488765
},
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
},
element {
s,
s,
s,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
13,
14,
15,
16,
17,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
25,
26,
27,
28,
28,
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,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
58,
58,
58,
60,
60,
60,
61,
61,
61,
63,
63,
63,
64,
64,
64,
65,
65,
66,
66,
66,
67,
67,
67,
69,
69,
69,
71,
71,
71,
72,
72,
72,
74,
74,
74,
75,
75,
75,
76,
77,
77,
79,
79,
79,
80,
80,
81,
81,
81,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
90,
90,
91,
91,
91,
92,
92,
92,
93,
93,
93,
95,
95,
96,
96,
96,
99,
99,
99,
100,
100,
100,
103,
103,
103,
105,
105,
105,
106,
106
},
aid2 {
65,
156,
80,
182,
90,
194,
106,
207,
52,
57,
59,
62,
68,
70,
73,
76,
82,
184,
78,
82,
83,
88,
89,
95,
196,
94,
97,
197,
97,
98,
101,
200,
101,
102,
104,
107,
208,
107,
48,
57,
115,
52,
56,
122,
55,
59,
127,
50,
68,
129,
58,
62,
133,
64,
76,
150,
70,
75,
153,
77,
83,
160,
73,
164,
165,
78,
84,
167,
81,
88,
169,
85,
94,
176,
89,
91,
181,
93,
192,
193,
98,
103,
195,
102,
201,
202,
104,
105,
203,
48,
49,
53,
108,
52,
109,
60,
110,
111,
51,
59,
112,
54,
113,
114,
116,
117,
118,
66,
67,
119,
57,
65,
120,
62,
63,
121,
61,
70,
123,
124,
125,
126,
71,
72,
128,
73,
130,
131,
68,
69,
132,
134,
135,
136,
137,
138,
139,
140,
141,
74,
142,
143,
144,
145,
146,
147,
148,
149,
82,
151,
152,
78,
79,
154,
77,
80,
155,
157,
158,
159,
161,
162,
83,
86,
163,
89,
90,
166,
87,
88,
168,
97,
170,
171,
92,
172,
173,
174,
175,
95,
98,
177,
101,
178,
179,
94,
96,
180,
100,
183,
99,
185,
186,
102,
187,
188,
189,
190,
191,
104,
198,
199,
106,
107,
204,
205,
206
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 47,
above 48,
top 53,
bottom 49,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 30,
top 47,
bottom 52,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 33,
top 51,
bottom 59,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 32,
top 65,
bottom 57,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 31,
top 63,
bottom 62,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 34,
top 61,
bottom 70,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 35,
top 69,
bottom 68,
below 132,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 36,
top 79,
bottom 78,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 37,
top 80,
bottom 76,
below 155,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 40,
top 86,
bottom 83,
below 163,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 39,
top 90,
bottom 89,
below 166,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 41,
top 87,
bottom 88,
below 168,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 42,
top 95,
bottom 98,
below 177,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 93,
above 43,
top 96,
bottom 94,
below 180,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 95,
above 19,
top 91,
bottom 100,
below 183,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 105,
above 46,
top 106,
bottom 107,
below 204,
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
},
conformers {
{
x {
{ 73301, 10, -4 },
{ 77987, 10, -4 },
{ 149949, 10, -4 },
{ 50667, 10, -4 },
{ 100622, 10, -4 },
{ 73301, 10, -4 },
{ 45981, 10, -4 },
{ 127942, 10, -4 },
{ 50667, 10, -4 },
{ 155263, 10, -4 },
{ 136603, 10, -4 },
{ 77987, 10, -4 },
{ 33346, 10, -4 },
{ 159949, 10, -4 },
{ 42006, 10, -4 },
{ 105308, 10, -4 },
{ 132628, 10, -4 },
{ 132628, 10, -4 },
{ 105308, 10, -4 },
{ 159949, 10, -4 },
{ 105308, 10, -4 },
{ 96647, 10, -4 },
{ 105308, 10, -4 },
{ 141288, 10, -4 },
{ 123968, 10, -4 },
{ 168609, 10, -4 },
{ 77987, 10, -4 },
{ 42006, 10, -4 },
{ 50667, 10, -4 },
{ 83301, 10, -4 },
{ 110622, 10, -4 },
{ 55981, 10, -4 },
{ 2866, 10, -3 },
{ 137942, 10, -4 },
{ 67987, 10, -4 },
{ 177269, 10, -4 },
{ 95308, 10, -4 },
{ 127942, 10, -4 },
{ 149949, 10, -4 },
{ 122628, 10, -4 },
{ 149949, 10, -4 },
{ 122628, 10, -4 },
{ 177269, 10, -4 },
{ 95308, 10, -4 },
{ 185929, 10, -4 },
{ 67987, 10, -4 },
{ 91962, 10, -4 },
{ 91962, 10, -4 },
{ 100622, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 100622, 10, -4 },
{ 83301, 10, -4 },
{ 2866, 10, -3 },
{ 64641, 10, -4 },
{ 119282, 10, -4 },
{ 73301, 10, -4 },
{ 146603, 10, -4 },
{ 45981, 10, -4 },
{ 100622, 10, -4 },
{ 146603, 10, -4 },
{ 127942, 10, -4 },
{ 119282, 10, -4 },
{ 59327, 10, -4 },
{ 64641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 50667, 10, -4 },
{ 59327, 10, -4 },
{ 155263, 10, -4 },
{ 155263, 10, -4 },
{ 137942, 10, -4 },
{ 127942, 10, -4 },
{ 50667, 10, -4 },
{ 168609, 10, -4 },
{ 77987, 10, -4 },
{ 86647, 10, -4 },
{ 159949, 10, -4 },
{ 168609, 10, -4 },
{ 86647, 10, -4 },
{ 113968, 10, -4 },
{ 42006, 10, -4 },
{ 105308, 10, -4 },
{ 141288, 10, -4 },
{ 141288, 10, -4 },
{ 113968, 10, -4 },
{ 141288, 10, -4 },
{ 132628, 10, -4 },
{ 132628, 10, -4 },
{ 141288, 10, -4 },
{ 113968, 10, -4 },
{ 132628, 10, -4 },
{ 168609, 10, -4 },
{ 159949, 10, -4 },
{ 113968, 10, -4 },
{ 168609, 10, -4 },
{ 105308, 10, -4 },
{ 105308, 10, -4 },
{ 177269, 10, -4 },
{ 122628, 10, -4 },
{ 132628, 10, -4 },
{ 177269, 10, -4 },
{ 86647, 10, -4 },
{ 77987, 10, -4 },
{ 59327, 10, -4 },
{ 59327, 10, -4 },
{ 50667, 10, -4 },
{ 91962, 10, -4 },
{ 86592, 10, -4 },
{ 102742, 10, -4 },
{ 106728, 10, -4 },
{ 31951, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 88671, 10, -4 },
{ 86401, 10, -4 },
{ 77932, 10, -4 },
{ 80201, 10, -4 },
{ 23291, 10, -4 },
{ 59272, 10, -4 },
{ 113913, 10, -4 },
{ 115991, 10, -4 },
{ 141233, 10, -4 },
{ 106822, 10, -4 },
{ 100622, 10, -4 },
{ 94422, 10, -4 },
{ 6135, 10, -3 },
{ 146603, 10, -4 },
{ 3403, 10, -3 },
{ 113176, 10, -4 },
{ 117161, 10, -4 },
{ 64696, 10, -4 },
{ 143312, 10, -4 },
{ 58535, 10, -4 },
{ 6252, 10, -3 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 65433, 10, -4 },
{ 61448, 10, -4 },
{ 158363, 10, -4 },
{ 160632, 10, -4 },
{ 152163, 10, -4 },
{ 141042, 10, -4 },
{ 132573, 10, -4 },
{ 134842, 10, -4 },
{ 73356, 10, -4 },
{ 54652, 10, -4 },
{ 46681, 10, -4 },
{ 182639, 10, -4 },
{ 173978, 10, -4 },
{ 92017, 10, -4 },
{ 73301, 10, -4 },
{ 174809, 10, -4 },
{ 168609, 10, -4 },
{ 162409, 10, -4 },
{ 100677, 10, -4 },
{ 88768, 10, -4 },
{ 92753, 10, -4 },
{ 119337, 10, -4 },
{ 133312, 10, -4 },
{ 122573, 10, -4 },
{ 146658, 10, -4 },
{ 155318, 10, -4 },
{ 146658, 10, -4 },
{ 127998, 10, -4 },
{ 120074, 10, -4 },
{ 116088, 10, -4 },
{ 143409, 10, -4 },
{ 147394, 10, -4 },
{ 135183, 10, -4 },
{ 139168, 10, -4 },
{ 155318, 10, -4 },
{ 119337, 10, -4 },
{ 130508, 10, -4 },
{ 126522, 10, -4 },
{ 173978, 10, -4 },
{ 127998, 10, -4 },
{ 77987, 10, -4 },
{ 108599, 10, -4 },
{ 27977, 10, -4 },
{ 166488, 10, -4 },
{ 162503, 10, -4 },
{ 17939, 10, -3 },
{ 183375, 10, -4 },
{ 125728, 10, -4 },
{ 127998, 10, -4 },
{ 119528, 10, -4 },
{ 182639, 10, -4 },
{ 177269, 10, -4 },
{ 149949, 10, -4 },
{ 100677, 10, -4 },
{ 105308, 10, -4 },
{ 99938, 10, -4 },
{ 82662, 10, -4 },
{ 90633, 10, -4 },
{ 141288, 10, -4 },
{ 191299, 10, -4 },
{ 185929, 10, -4 },
{ 73356, 10, -4 },
{ 64696, 10, -4 },
{ 65433, 10, -4 },
{ 61448, 10, -4 },
{ 50667, 10, -4 },
{ 36637, 10, -4 }
},
y {
{ -1, 10, 0 },
{ -8, 10, 0 },
{ 6, 10, 0 },
{ 95, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -75, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, 0 },
{ -45, 10, -1 },
{ 65, 10, -1 },
{ -6, 10, 0 },
{ -75, 10, -1 },
{ -5, 10, 0 },
{ 9, 10, 0 },
{ 95, 10, -1 },
{ -75, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ 65, 10, -1 },
{ -95, 10, -1 },
{ -95, 10, -1 },
{ -3, 10, 0 },
{ 9, 10, 0 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -65, 10, -1 },
{ 75, 10, -1 },
{ -6, 10, 0 },
{ -2, 10, 0 },
{ 8, 10, 0 },
{ -65, 10, -1 },
{ -6, 10, 0 },
{ 75, 10, -1 },
{ -65, 10, -1 },
{ 8, 10, 0 },
{ -3, 10, 0 },
{ 75, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -6, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ -65, 10, -1 },
{ -5, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -45, 10, -1 },
{ 8, 10, 0 },
{ -6, 10, 0 },
{ -65, 10, -1 },
{ 75, 10, -1 },
{ 9, 10, 0 },
{ -75, 10, -1 },
{ -6, 10, 0 },
{ -5, 10, 0 },
{ -65, 10, -1 },
{ 75, 10, -1 },
{ -65, 10, -1 },
{ -5, 10, 0 },
{ -75, 10, -1 },
{ -6, 10, 0 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 8, 10, 0 },
{ -8, 10, 0 },
{ -6, 10, 0 },
{ -65, 10, -1 },
{ 9, 10, 0 },
{ -5, 10, 0 },
{ -45, 10, -1 },
{ 75, 10, -1 },
{ -45, 10, -1 },
{ 95, 10, -1 },
{ -9, 10, 0 },
{ -35, 10, -1 },
{ 75, 10, -1 },
{ 8, 10, 0 },
{ 8, 10, 0 },
{ 9, 10, 0 },
{ 75, 10, -1 },
{ 262, 10, -2 },
{ 131, 10, -2 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 131, 10, -2 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 19, 10, -2 },
{ 30369, 10, -4 },
{ 281, 10, -2 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ 131, 10, -2 },
{ 262, 10, -2 },
{ 19, 10, -2 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ -569, 10, -2 },
{ 19, 10, -2 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ -51077, 10, -4 },
{ -44174, 10, -4 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 30369, 10, -4 },
{ 30369, 10, -4 },
{ 281, 10, -2 },
{ 19631, 10, -4 },
{ -681, 10, -2 },
{ -4025, 10, -3 },
{ -4025, 10, -3 },
{ 719, 10, -2 },
{ 831, 10, -2 },
{ -681, 10, -2 },
{ -162, 10, -2 },
{ 9, 10, 0 },
{ 962, 10, -2 },
{ 9, 10, 0 },
{ -569, 10, -2 },
{ -80826, 10, -4 },
{ -73923, 10, -4 },
{ -569, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 719, 10, -2 },
{ 831, 10, -2 },
{ -681, 10, -2 },
{ -681, 10, -2 },
{ -51077, 10, -4 },
{ -44174, 10, -4 },
{ -80826, 10, -4 },
{ -73923, 10, -4 },
{ 66077, 10, -4 },
{ 59174, 10, -4 },
{ -569, 10, -2 },
{ 831, 10, -2 },
{ -74174, 10, -4 },
{ -81077, 10, -4 },
{ -569, 10, -2 },
{ 719, 10, -2 },
{ -862, 10, -2 },
{ 869, 10, -2 },
{ -481, 10, -2 },
{ -44174, 10, -4 },
{ -51077, 10, -4 },
{ -50826, 10, -4 },
{ -43923, 10, -4 },
{ 89631, 10, -4 },
{ 981, 10, -2 },
{ 100369, 10, -4 },
{ -619, 10, -2 },
{ -712, 10, -2 },
{ 538, 10, -2 },
{ 831, 10, -2 },
{ 1012, 10, -2 },
{ -319, 10, -2 },
{ 7025, 10, -3 },
{ 7025, 10, -3 },
{ -1012, 10, -2 },
{ -331, 10, -2 },
{ -238, 10, -2 },
{ 719, 10, -2 },
{ 831, 10, -2 },
{ 88923, 10, -4 },
{ 95826, 10, -4 },
{ 1012, 10, -2 },
{ 769, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
47,
48,
50,
55,
56,
58,
64,
75,
77,
81,
84,
85,
91,
93,
95,
105
},
aid2 {
53,
30,
33,
32,
31,
34,
35,
36,
37,
40,
39,
41,
42,
43,
19,
46
}
}
}
}
}
},
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 { 319, 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 52
},
{
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 '00000371F07FFE007000000000000000000000000000000000000000
00000000000000000000001E04100800000D3CE5C006820802C002040800019018000000000000
0000008188000002501E00C020144000063600900000BF17020E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(1S)-2-[[(1R)-2-[[(1S)-1-[[(1S)-1-[[(1R)-2-[[(1S,
2S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1R)-2-[[(1S,2R)-1-[[2-[[(1R)-1-car
boxy-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-
oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-pr
opyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-1-(sulfany
lmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-carboxy-propyl]amino]-2-o
xo-1-(sulfanylmethyl)ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-4-[[(2S
)-2,5-diamino-5-oxo-pentanoyl]amino]-5-oxo-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,
3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[2-[[(1R)-1-car
boxy-2-mercaptoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]
-3-mercapto-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobuta
n-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-me
rcapto-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-ox
obutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-
yl]amino]-4-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S
)-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-4-
amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R
)-1-[[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethyl]amino]-3-hyd
roxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-y
l]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1
-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan
-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amin
o]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2,5-diamino-5-oxopentanoy
l]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,
3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[2-[[(1R)-1-car
boxy-2-sulfanylethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]
-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobuta
n-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-ox
o-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-ox
obutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-
yl]amino]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,
3S)-1-[[(2S)-4-azanyl-1-[[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylide
ne-1-[[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-1-[[2-oxida
nylidene-2-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]ethy
l]amino]butan-2-yl]amino]-3-sulfanyl-propan-2-yl]amino]propan-2-yl]amino]butan
-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-
pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-methyl-1-ox
idanylidene-pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]am
ino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanyl
idene)butan-2-yl]amino]-4-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]ami
no]-5-oxidanylidene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-5-[[(1S)-2-[[(1R)-2-[[(1S)-1-[[(1S)-1-[[(1R)-2-[[(1S,
2S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1R)-2-[[(1S,2R)-1-[[2-[[(1R)-1-car
boxy-2-mercapto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2
-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl
-propyl]carbamoyl]-3-keto-propyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-1-(me
rcaptomethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-carboxy-propyl]amino
]-2-keto-1-(mercaptomethyl)ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-
4-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C61H101N17O25S4/c1-9-26(6)46(60(101)72-33(17-40(6
4)81)54(95)76-45(25(4)5)59(100)66-27(7)48(89)73-36(21-105)57(98)78-47(28(8)79)
58(99)65-19-41(82)67-38(23-107)61(102)103)77-56(97)37(22-106)75-52(93)32(16-24
(2)3)70-51(92)31(12-15-43(85)86)69-55(96)35(20-104)74-53(94)34(18-44(87)88)71-
50(91)30(11-14-42(83)84)68-49(90)29(62)10-13-39(63)80/h24-38,45-47,79,104-107H
,9-23,62H2,1-8H3,(H2,63,80)(H2,64,81)(H,65,99)(H,66,100)(H,67,82)(H,68,90)(H,6
9,96)(H,70,92)(H,71,91)(H,72,101)(H,73,89)(H,74,94)(H,75,93)(H,76,95)(H,77,97)
(H,78,98)(H,83,84)(H,85,86)(H,87,88)(H,102,103)/t26-,27-,28+,29-,30-,31-,32-,3
3-,34-,35-,36-,37-,38-,45-,46-,47-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SJMPVWVIVWEWJK-AXEIBBKLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -88, 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 "1599.6037365"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C61H101N17O25S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1600.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CS
)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CCC(
=O)O)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C
(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CS)C
(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC
(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 693, 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 "1599.6037365"
}
},
count {
heavy-atom 107,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}