PC-Compounds ::= {
{
id {
id cid 16129666
},
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
},
element {
s,
s,
s,
s,
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
48,
49,
50,
51,
53,
53,
54,
55,
55,
56,
56,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
65,
66,
66,
66,
67,
67,
68,
68,
68,
69,
69,
70,
70,
71,
73,
73,
73,
74,
75,
75,
76,
76,
76,
77,
77,
78,
79,
80,
80,
81,
81,
81,
83,
84,
84,
84,
85,
85,
86,
86,
87,
87,
87,
90,
91,
92,
92,
93,
93,
93,
96,
96,
96,
97,
98,
98,
98,
99,
99,
99,
100,
101,
101,
102,
102,
102,
103,
103,
104,
104,
105,
105,
107,
107,
108,
108,
110,
110,
111,
111,
111,
112,
112,
114,
114
},
aid2 {
47,
57,
51,
54,
52,
71,
88,
97,
104,
106,
50,
58,
82,
63,
158,
64,
76,
175,
72,
78,
79,
85,
181,
86,
182,
82,
92,
188,
89,
94,
95,
100,
109,
113,
43,
50,
120,
44,
48,
47,
56,
49,
54,
53,
78,
132,
52,
67,
59,
60,
134,
55,
79,
135,
64,
81,
148,
65,
80,
72,
87,
154,
77,
100,
163,
88,
90,
91,
94,
164,
89,
107,
180,
95,
105,
183,
101,
106,
109,
112,
195,
113,
198,
199,
44,
45,
47,
49,
115,
46,
116,
117,
48,
118,
119,
52,
51,
53,
121,
61,
122,
55,
58,
123,
57,
64,
124,
68,
125,
62,
72,
126,
63,
70,
127,
128,
129,
130,
66,
73,
131,
65,
133,
69,
84,
136,
137,
71,
89,
138,
139,
140,
74,
75,
74,
141,
142,
143,
144,
145,
146,
83,
86,
77,
85,
93,
88,
147,
91,
90,
82,
83,
92,
95,
149,
150,
151,
152,
153,
96,
155,
98,
156,
94,
99,
157,
97,
103,
102,
159,
160,
161,
162,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
101,
104,
176,
177,
178,
179,
186,
187,
184,
185,
106,
108,
109,
110,
111,
189,
190,
191,
192,
193,
194,
113,
114,
196,
197
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 43,
above 24,
top 44,
bottom 45,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 25,
top 43,
bottom 49,
below 115,
parity any,
type tetrahedral
},
tetrahedral {
center 53,
above 28,
top 50,
bottom 61,
below 122,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 31,
top 54,
bottom 58,
below 123,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 7,
top 55,
bottom 68,
below 125,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 30,
top 62,
bottom 72,
below 126,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 30,
top 63,
bottom 70,
below 127,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 59,
top 66,
bottom 73,
below 131,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 8,
top 60,
bottom 65,
below 133,
parity any,
type tetrahedral
},
tetrahedral {
center 76,
above 10,
top 77,
bottom 85,
below 93,
parity any,
type tetrahedral
},
tetrahedral {
center 77,
above 35,
top 76,
bottom 88,
below 147,
parity any,
type tetrahedral
},
tetrahedral {
center 81,
above 32,
top 92,
bottom 95,
below 149,
parity any,
type tetrahedral
},
tetrahedral {
center 85,
above 14,
top 76,
bottom 96,
below 155,
parity any,
type tetrahedral
},
tetrahedral {
center 86,
above 15,
top 75,
bottom 98,
below 156,
parity any,
type tetrahedral
},
tetrahedral {
center 87,
above 34,
top 94,
bottom 99,
below 157,
parity any,
type tetrahedral
},
tetrahedral {
center 92,
above 17,
top 81,
bottom 102,
below 159,
parity any,
type tetrahedral
},
tetrahedral {
center 101,
above 40,
top 100,
bottom 104,
below 176,
parity any,
type tetrahedral
},
planar {
left 105,
ltop 39,
lbottom 106,
right 108,
rtop 189,
rbottom 111,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 7875, 10, -3 },
{ 25, 10, -1 },
{ 675, 10, -2 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 61875, 10, -4 },
{ 5, 10, -1 },
{ 45, 10, -1 },
{ 375, 10, -2 },
{ 1125, 10, -3 },
{ 16875, 10, -4 },
{ 35, 10, -1 },
{ 9, 10, -1 },
{ 75, 10, -1 },
{ 75, 10, -1 },
{ 50625, 10, -4 },
{ 5625, 10, -3 },
{ 75, 10, -2 },
{ 63, 10, -1 },
{ 225, 10, -2 },
{ 45, 10, -1 },
{ 65, 10, -1 },
{ 5625, 10, -3 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 825, 10, -2 },
{ 16875, 10, -4 },
{ 3375, 10, -3 },
{ 5625, 10, -3 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 45, 10, -1 },
{ 525, 10, -2 },
{ 85, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 81, 10, -1 },
{ 675, 10, -2 },
{ 75, 10, -1 },
{ 63, 10, -1 },
{ 81, 10, -1 },
{ 85, 10, -1 },
{ 5625, 10, -3 },
{ 81, 10, -1 },
{ 75, 10, -1 },
{ 45, 10, -1 },
{ 27, 10, -1 },
{ 81, 10, -1 },
{ 63, 10, -1 },
{ 27, 10, -1 },
{ 15, 10, -1 },
{ 73125, 10, -4 },
{ 7875, 10, -3 },
{ 9, 10, -1 },
{ 75, 10, -2 },
{ 15, 10, -1 },
{ 63, 10, -1 },
{ 9, 10, -1 },
{ 75, 10, -2 },
{ 55, 10, -1 },
{ 75, 10, -2 },
{ 9, 10, -1 },
{ 825, 10, -2 },
{ 15, 10, -1 },
{ 225, 10, -2 },
{ 28125, 10, -4 },
{ 675, 10, -2 },
{ 27, 10, -1 },
{ 27, 10, -1 },
{ 25, 10, -1 },
{ 225, 10, -2 },
{ 1125, 10, -3 },
{ 1125, 10, -3 },
{ 375, 10, -2 },
{ 3375, 10, -3 },
{ 27, 10, -1 },
{ 7875, 10, -3 },
{ 9, 10, -1 },
{ 225, 10, -2 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 375, 10, -2 },
{ 61875, 10, -4 },
{ 3375, 10, -3 },
{ 825, 10, -2 },
{ 50625, 10, -4 },
{ 525, 10, -2 },
{ 7875, 10, -3 },
{ 25, 10, -1 },
{ 55, 10, -1 },
{ 375, 10, -2 },
{ 28125, 10, -4 },
{ 39375, 10, -4 },
{ 45, 10, -1 },
{ 525, 10, -2 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 85, 10, -1 },
{ 675, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -1 },
{ 675, 10, -2 },
{ 73125, 10, -4 },
{ 75, 10, -1 },
{ 675, 10, -2 },
{ 825, 10, -2 },
{ 675, 10, -2 },
{ 63, 10, -1 },
{ 45, 10, -1 },
{ 75, 10, -1 },
{ 4878, 10, -3 },
{ 9478, 10, -3 },
{ 66839, 10, -4 },
{ 97047, 10, -4 },
{ 70508, 10, -4 },
{ 55, 10, -1 },
{ 19644, 10, -4 },
{ 76266, 10, -4 },
{ 2272, 10, -4 },
{ 93129, 10, -4 },
{ 9901, 10, -4 },
{ -6798, 10, -4 },
{ 937, 10, -4 },
{ 48508, 10, -4 },
{ 63, 10, -1 },
{ 77492, 10, -4 },
{ 22172, 10, -4 },
{ 525, 10, -2 },
{ -6964, 10, -4 },
{ 225, 10, -2 },
{ 45, 10, -1 },
{ -4195, 10, -4 },
{ 23339, 10, -4 },
{ 1251, 10, -4 },
{ 19583, 10, -4 },
{ 28749, 10, -4 },
{ 33948, 10, -4 },
{ 57954, 10, -4 },
{ 16752, 10, -4 },
{ 37248, 10, -4 },
{ 37248, 10, -4 },
{ 39324, 10, -4 },
{ -284, 10, -3 },
{ 65, 10, -1 },
{ 91177, 10, -4 },
{ 36904, 10, -4 },
{ 1119, 10, -4 },
{ 19164, 10, -4 },
{ 28881, 10, -4 },
{ 45, 10, -1 },
{ 2812, 10, -3 },
{ 50134, 10, -4 },
{ 76333, 10, -4 },
{ 5625, 10, -4 },
{ 9312, 10, -3 },
{ 14484, 10, -4 },
{ 34972, 10, -4 },
{ 35516, 10, -4 },
{ 3375, 10, -3 },
{ 65, 10, -1 },
{ 16783, 10, -4 },
{ 37147, 10, -4 },
{ 39467, 10, -4 },
{ 28695, 10, -4 },
{ 31096, 10, -4 },
{ 49089, 10, -4 },
{ 58904, 10, -4 },
{ 39573, 10, -4 },
{ 45949, 10, -4 },
{ 65427, 10, -4 },
{ 5625, 10, -4 },
{ 74, 10, -3 },
{ 70994, 10, -4 },
{ 88725, 10, -4 },
{ 99006, 10, -4 },
{ 84375, 10, -4 },
{ 1125, 10, -3 },
{ 39375, 10, -4 },
{ 525, 10, -2 },
{ 1661, 10, -3 },
{ 34769, 10, -4 },
{ 60819, 10, -4 },
{ 81978, 10, -4 },
{ 84375, 10, -4 },
{ 825, 10, -2 },
{ 73528, 10, -4 },
{ 96842, 10, -4 },
{ 53596, 10, -4 },
{ 63411, 10, -4 },
{ 81404, 10, -4 },
{ 81, 10, -1 },
{ 68577, 10, -4 },
{ 89462, 10, -4 },
{ 225, 10, -2 },
{ 675, 10, -2 }
},
y {
{ -2, 10, 1 },
{ -258, 10, -1 },
{ -3235, 10, -2 },
{ -14, 10, 0 },
{ 0, 10, 0 },
{ -278, 10, -1 },
{ -2635, 10, -2 },
{ -3835, 10, -2 },
{ -1615, 10, -2 },
{ -1435, 10, -2 },
{ -458, 10, -1 },
{ -338, 10, -1 },
{ -2035, 10, -2 },
{ -1615, 10, -2 },
{ -38, 10, 0 },
{ -3035, 10, -2 },
{ -14, 10, 0 },
{ -38, 10, 0 },
{ -4035, 10, -2 },
{ -98, 10, -1 },
{ -835, 10, -2 },
{ -44, 10, 0 },
{ -5035, 10, -2 },
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style {
annotation {
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aromatic,
aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
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aromatic,
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},
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
26,
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27,
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33,
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},
aid2 {
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35,
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17,
104
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
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datatype double,
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source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 394, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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release "2021.10.14"
},
value ival 31
},
{
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 17
},
{
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 12
},
{
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 '00000371F07FFE00700000000000000000000000000162C58B102C40
8000000000000001FE00001E04100800000DFCE5DE06B28992C81608AC0325F25C0482F0A0670A
380898B5B86CD80B7676E0F5B997710866F601F9F987B8ECFCCE80000000000000000000000000
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 "N-[1-(1-carbamoylvinylcarbamoyl)vinyl]-2-[(11E)-18-(1,2-di
hydroxy-1-methyl-propyl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,
40,46-trimethyl-43-methylene-6,9,16,23,28,38,41,44,47-nonaoxo-37-sec-butyl-27-
oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadeca
zanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexacon
ta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]thiazo
le-4-carboxamide"
},
{
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 "N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2
-yl]-2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydr
oxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylene-6,9,16,23,28,38,4
1,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61
,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.
032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-do
decaen-51-yl]-4-thiazolecarboxamide"
},
{
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 "N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop
-1-en-2-yl]-2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethy
lidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6
,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,4
2,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60)
,33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide"
},
{
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 "N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2
-yl]-2-[(11E)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydr
oxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38
,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,
61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,5
3.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-
dodecaen-51-yl]-1,3-thiazole-4-carboxamide"
},
{
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 "N-[3-[(3-azanyl-3-oxidanylidene-prop-1-en-2-yl)amino]-3-ox
idanylidene-prop-1-en-2-yl]-2-[(11E)-18-[2,3-bis(oxidanyl)butan-2-yl]-37-butan
-2-yl-11-ethylidene-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene
-59-oxidanyl-6,9,16,23,28,38,41,44,47-nonakis(oxidanylidene)-27-oxa-3,13,20,56
-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23
.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(
63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carb
oxamide"
},
{
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 "N-[1-(1-carbamoylvinylcarbamoyl)vinyl]-2-[(11E)-18-(1,2-di
hydroxy-1-methyl-propyl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-6,9
,16,23,28,38,41,44,47-nonaketo-26,40,46-trimethyl-43-methylene-37-sec-butyl-27
-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadec
azanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaco
nta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]thiaz
ole-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99
)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6
)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-
37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53
(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93
)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79
,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)
(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NSFFHOGKXHRQEW-DVRIZHICSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "1663.4923528"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C72H85N19O18S5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1664.9"
},
{
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)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC
(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8C
SC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C
)C(=O)NC(=C)C(=O)N)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC
(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8C
SC(=N8)/C(=C\C)/NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC
(=C)C(=O)NC(=C)C(=O)N)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 701, 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 "1663.4923528"
}
},
count {
heavy-atom 114,
atom-chiral 17,
atom-chiral-def 0,
atom-chiral-undef 17,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}