PC-Compounds ::= {
{
id {
id cid 45254045
},
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
},
element {
s,
p,
f,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
1,
1,
2,
2,
2,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
10,
10,
12,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
46,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
65,
66,
66,
67,
67,
67,
68,
68,
69,
69,
69,
70,
71,
71,
71,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
77,
77,
77,
78,
78,
79,
79,
79,
80,
81,
81,
81,
82,
82,
83,
83,
83,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
92,
92,
93,
93,
94,
94,
95,
95,
96
},
aid2 {
22,
23,
82,
85,
7,
11,
44,
45,
91,
97,
97,
97,
33,
31,
40,
36,
42,
47,
52,
41,
42,
47,
152,
55,
56,
61,
69,
64,
166,
66,
77,
70,
81,
188,
84,
39,
49,
55,
84,
88,
189,
98,
29,
30,
32,
99,
31,
100,
101,
34,
102,
103,
33,
104,
35,
105,
106,
34,
107,
108,
109,
36,
37,
110,
38,
111,
112,
113,
114,
41,
115,
116,
42,
43,
117,
118,
119,
120,
51,
48,
121,
122,
124,
125,
126,
127,
128,
129,
47,
50,
58,
123,
56,
53,
130,
131,
53,
132,
133,
54,
134,
135,
59,
60,
137,
54,
57,
136,
138,
139,
140,
141,
56,
61,
142,
143,
144,
145,
146,
147,
148,
149,
62,
150,
63,
151,
64,
65,
67,
68,
66,
153,
154,
155,
156,
70,
157,
158,
159,
160,
72,
161,
162,
163,
164,
71,
73,
75,
165,
76,
167,
74,
168,
169,
78,
79,
170,
171,
172,
173,
80,
174,
175,
176,
177,
80,
178,
179,
180,
181,
182,
82,
83,
84,
183,
184,
185,
186,
187,
86,
87,
89,
190,
90,
191,
92,
93,
91,
192,
91,
193,
94,
194,
95,
195,
96,
97,
96,
196,
98
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 29,
top 30,
bottom 32,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 33,
bottom 29,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 7,
top 31,
bottom 34,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 32,
top 37,
bottom 36,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 9,
top 38,
bottom 35,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 25,
top 43,
bottom 42,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 47,
top 50,
bottom 58,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 10,
top 46,
bottom 14,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 41,
top 60,
bottom 59,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 10,
top 54,
bottom 57,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 17,
top 57,
bottom 63,
below 151,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 18,
top 66,
bottom 62,
below 153,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 19,
top 70,
bottom 64,
below 157,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 70,
top 73,
bottom 75,
below 165,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 73,
top 78,
bottom 79,
below 170,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 21,
top 82,
bottom 83,
below 84,
parity any,
type tetrahedral
},
planar {
left 60,
ltop 51,
lbottom 150,
right 62,
rtop 65,
rbottom 64,
parity opposite,
type planar
},
planar {
left 63,
ltop 61,
lbottom 67,
right 68,
rtop 161,
rbottom 72,
parity opposite,
type planar
},
planar {
left 72,
ltop 68,
lbottom 167,
right 76,
rtop 174,
rbottom 80,
parity opposite,
type planar
},
planar {
left 78,
ltop 74,
lbottom 178,
right 80,
rtop 182,
rbottom 76,
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
},
conformers {
{
x {
{ 82537, 10, -4 },
{ 56437, 10, -4 },
{ 117178, 10, -4 },
{ 39236, 10, -4 },
{ 49236, 10, -4 },
{ 29236, 10, -4 },
{ 62865, 10, -4 },
{ 81658, 10, -4 },
{ 70811, 10, -4 },
{ 115434, 10, -4 },
{ 48777, 10, -4 },
{ 42526, 10, -4 },
{ 82055, 10, -4 },
{ 96916, 10, -4 },
{ 88113, 10, -4 },
{ 110194, 10, -4 },
{ 96377, 10, -4 },
{ 31, 10, -2 },
{ 2941, 10, -3 },
{ 11511, 10, -4 },
{ 60216, 10, -4 },
{ 87537, 10, -4 },
{ 77537, 10, -4 },
{ 47896, 10, -4 },
{ 98113, 10, -4 },
{ 56556, 10, -4 },
{ 13255, 10, -4 },
{ 68075, 10, -4 },
{ 75734, 10, -4 },
{ 58678, 10, -4 },
{ 73998, 10, -4 },
{ 69811, 10, -4 },
{ 64602, 10, -4 },
{ 56941, 10, -4 },
{ 62151, 10, -4 },
{ 62151, 10, -4 },
{ 53491, 10, -4 },
{ 53491, 10, -4 },
{ 89453, 10, -4 },
{ 79922, 10, -4 },
{ 43831, 10, -4 },
{ 80793, 10, -4 },
{ 89453, 10, -4 },
{ 64098, 10, -4 },
{ 50009, 10, -4 },
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{ 98113, 10, -4 },
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{ 106774, 10, -4 },
{ 12188, 10, -3 },
{ 32583, 10, -4 },
{ 30171, 10, -4 },
{ 98113, 10, -4 },
{ 20171, 10, -4 },
{ 89453, 10, -4 },
{ 131, 10, -2 },
{ 16344, 10, -4 },
{ 20171, 10, -4 },
{ 89453, 10, -4 },
{ 80793, 10, -4 },
{ 8698, 10, -3 },
{ 20171, 10, -4 },
{ 28831, 10, -4 },
{ 72133, 10, -4 },
{ 37492, 10, -4 },
{ 46152, 10, -4 },
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{ 99858, 10, -4 },
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{ 108518, 10, -4 },
{ 47896, 10, -4 },
{ 39236, 10, -4 },
{ 39236, 10, -4 },
{ 30576, 10, -4 },
{ 30576, 10, -4 },
{ 39236, 10, -4 },
{ 21915, 10, -4 },
{ 73901, 10, -4 },
{ 8156, 10, -3 },
{ 78834, 10, -4 },
{ 57601, 10, -4 },
{ 52478, 10, -4 },
{ 79824, 10, -4 },
{ 75637, 10, -4 },
{ 72911, 10, -4 },
{ 69351, 10, -4 },
{ 51115, 10, -4 },
{ 53841, 10, -4 },
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{ 69512, 10, -4 },
{ 50391, 10, -4 },
{ 48121, 10, -4 },
{ 56591, 10, -4 },
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{ 50391, 10, -4 },
{ 82092, 10, -4 },
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{ 87333, 10, -4 },
{ 83347, 10, -4 },
{ 111481, 10, -4 },
{ 60113, 10, -4 },
{ 68848, 10, -4 },
{ 68084, 10, -4 },
{ 4526, 10, -3 },
{ 46024, 10, -4 },
{ 54759, 10, -4 },
{ 102099, 10, -4 },
{ 94128, 10, -4 },
{ 108894, 10, -4 },
{ 112879, 10, -4 },
{ 130433, 10, -4 },
{ 126442, 10, -4 },
{ 119641, 10, -4 },
{ 4009, 10, -3 },
{ 112879, 10, -4 },
{ 108894, 10, -4 },
{ 126357, 10, -4 },
{ 130402, 10, -4 },
{ 102788, 10, -4 },
{ 110759, 10, -4 },
{ 12666, 10, -3 },
{ 125829, 10, -4 },
{ 1171, 10, -2 },
{ 38572, 10, -4 },
{ 30978, 10, -4 },
{ 26594, 10, -4 },
{ 33271, 10, -4 },
{ 103192, 10, -4 },
{ 92144, 10, -4 },
{ 10727, 10, -4 },
{ 22072, 10, -4 },
{ 13972, 10, -4 },
{ 10616, 10, -4 },
{ 21381, 10, -4 },
{ 83253, 10, -4 },
{ 89453, 10, -4 },
{ 95653, 10, -4 },
{ 8187, 10, -3 },
{ 891, 10, -2 },
{ 81154, 10, -4 },
{ 84859, 10, -4 },
{ 23462, 10, -4 },
{ 0, 10, 0 },
{ 72133, 10, -4 },
{ 41477, 10, -4 },
{ 33506, 10, -4 },
{ 52141, 10, -4 },
{ 22631, 10, -4 },
{ 28831, 10, -4 },
{ 35031, 10, -4 },
{ 63472, 10, -4 },
{ 33569, 10, -4 },
{ 42262, 10, -4 },
{ 41118, 10, -4 },
{ 40782, 10, -4 },
{ 56521, 10, -4 },
{ 54252, 10, -4 },
{ 45782, 10, -4 },
{ 51713, 10, -4 },
{ 69891, 10, -4 },
{ 77862, 10, -4 },
{ 75586, 10, -4 },
{ 73316, 10, -4 },
{ 64847, 10, -4 },
{ 63316, 10, -4 },
{ 61926, 10, -4 },
{ 85828, 10, -4 },
{ 99858, 10, -4 },
{ 99858, 10, -4 },
{ 113887, 10, -4 },
{ 53265, 10, -4 },
{ 39236, 10, -4 },
{ 25206, 10, -4 }
},
y {
{ 1403, 10, -3 },
{ 101478, 10, -4 },
{ 3403, 10, -3 },
{ 6903, 10, -3 },
{ 5903, 10, -3 },
{ 5903, 10, -3 },
{ 109138, 10, -4 },
{ 115979, 10, -4 },
{ 169959, 10, -4 },
{ 134568, 10, -4 },
{ 107906, 10, -4 },
{ 157456, 10, -4 },
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style {
annotation {
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wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
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aromatic,
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aromatic,
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aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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aid2 {
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96
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.04.19"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 269, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 23
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07F3FC24000000000000000000000000000000000003C68
C1020000000000014000001F0C100820000D7CE5D81EB2C983C0073A9846A5D258F2E20000210A
10088819C864881BB436E0B1B587700867F600FFF80F98E8F48E88000040001000005000028000
208000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)su
lfonyl-2-hydroxy-2-methyl-propanamide;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,2
6E,28E,30S,32S,35R)-12-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-c
yclohexyl]-1-methyl-ethyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-he
xamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetra
ene-2,3,10,14,20-pentone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)su
lfonyl-2-hydroxy-2-methylpropanamide;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26
E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyc
lohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexameth
yl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,
3,10,14,20-pentone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoroph
enyl)sulfonyl-2-hydroxy-2-methylpropanamide;(1R,9S,12S,15
R,16E,18R,19R,21R,23S,24E,26<
I>E,28E,30S,32S,35R)-12-[(2R)-1-[(1S
,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2
-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4
-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,
14,20-pentone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)su
lfonyl-2-hydroxy-2-methylpropanamide;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26
E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyc
lohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexameth
yl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,
3,10,14,20-pentone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)su
lfonyl-2-methyl-2-oxidanyl-propanamide;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,
26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-
cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(
oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetr
aene-2,3,10,14,20-pentone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)su
lfonyl-2-hydroxy-2-methyl-propionamide;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,
26E,28E,30S,32S,35R)-12-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-
cyclohexyl]-1-methyl-ethyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-h
examethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetr
aene-2,3,10,14,20-pentone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C53H84NO14P.C18H14F4N2O4S/c1-32-18-14-13-15-19-33
(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60
)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)
48(57)49(65-10)47(56)36(5)26-32;1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)
24-13-5-2-11(9-23)15(8-13)18(20,21)22/h13-15,18-19,27,32,34-36,38-41,43-46,48-
49,57,61H,16-17,20-26,28-31H2,1-12H3;2-8,26H,10H2,1H3,(H,24,25)/b15-13+,18-14+
,33-19+,37-27+;/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-;/
m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OEBZAJRLEKKJDP-WWFQBLQWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1419.62398410"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C71H98F4N3O18PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1420.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC
CCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC.CC(CS(=O
)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C
@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[
C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC.CC(CS(=O)(=
O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 317, 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 "1419.62398410"
}
},
count {
heavy-atom 98,
atom-chiral 16,
atom-chiral-def 15,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}