PC-Compounds ::= {
{
id {
id cid 45102622
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
38,
38,
39,
39,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
46,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
67,
67,
67,
67,
68,
69,
69,
70,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
80,
81,
81,
82,
82,
83,
83,
83,
84,
85,
85,
85
},
aid2 {
18,
114,
24,
115,
36,
41,
38,
40,
41,
44,
40,
43,
130,
45,
58,
58,
64,
63,
167,
66,
76,
68,
168,
76,
83,
77,
181,
78,
183,
82,
188,
84,
189,
19,
20,
27,
21,
28,
86,
24,
26,
32,
22,
25,
87,
23,
31,
34,
29,
33,
88,
25,
89,
90,
91,
30,
37,
92,
30,
93,
94,
29,
95,
96,
97,
98,
99,
100,
35,
101,
102,
103,
104,
105,
36,
106,
107,
108,
109,
110,
36,
111,
112,
113,
38,
39,
116,
117,
40,
118,
42,
119,
43,
120,
121,
45,
122,
45,
47,
123,
124,
48,
49,
52,
55,
125,
126,
127,
50,
53,
128,
51,
54,
129,
51,
131,
132,
133,
134,
56,
135,
136,
59,
61,
137,
57,
62,
138,
139,
140,
57,
141,
142,
143,
144,
60,
145,
146,
147,
148,
63,
150,
151,
65,
149,
69,
152,
66,
153,
66,
72,
154,
68,
155,
156,
68,
70,
71,
157,
158,
73,
159,
71,
160,
161,
162,
163,
164,
165,
166,
74,
75,
77,
169,
170,
78,
81,
80,
171,
79,
172,
79,
173,
174,
175,
82,
176,
177,
178,
179,
84,
180,
84,
85,
182,
184,
185,
186,
187
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 1,
top 19,
bottom 20,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 21,
bottom 28,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 26,
bottom 24,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 22,
bottom 25,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 31,
bottom 23,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 22,
top 33,
bottom 29,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 20,
bottom 25,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 20,
top 37,
bottom 30,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 3,
top 35,
bottom 33,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 3,
top 42,
bottom 5,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 7,
top 42,
bottom 45,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 5,
top 45,
bottom 47,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 43,
bottom 44,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 48,
top 52,
bottom 49,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 46,
top 53,
bottom 50,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 46,
top 51,
bottom 54,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 48,
top 61,
bottom 59,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 8,
top 60,
bottom 9,
below 145,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 10,
top 60,
bottom 66,
below 153,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 9,
top 66,
bottom 72,
below 154,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 11,
top 63,
bottom 64,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 12,
top 67,
bottom 65,
below 158,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 11,
top 80,
bottom 13,
below 171,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 14,
top 79,
bottom 74,
below 172,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 15,
top 79,
bottom 75,
below 173,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 16,
top 80,
bottom 84,
below 180,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 13,
top 84,
bottom 85,
below 182,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 17,
top 82,
bottom 83,
below 184,
parity clockwise,
type tetrahedral
},
planar {
left 54,
ltop 49,
lbottom 57,
right 62,
rtop 152,
rbottom 69,
parity opposite,
type planar
},
planar {
left 61,
ltop 53,
lbottom 149,
right 65,
rtop 155,
rbottom 68,
parity opposite,
type planar
},
planar {
left 69,
ltop 62,
lbottom 159,
right 73,
rtop 75,
rbottom 74,
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
},
conformers {
{
x {
{ 163182, 10, -4 },
{ 154387, 10, -4 },
{ 109292, 10, -4 },
{ 175591, 10, -4 },
{ 100632, 10, -4 },
{ 193186, 10, -4 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 1305, 10, -2 },
{ 2269, 10, -3 },
{ 53935, 10, -4 },
{ 88576, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 163144, 10, -4 },
{ 154503, 10, -4 },
{ 163105, 10, -4 },
{ 145823, 10, -4 },
{ 136743, 10, -4 },
{ 136703, 10, -4 },
{ 154426, 10, -4 },
{ 145785, 10, -4 },
{ 172556, 10, -4 },
{ 172618, 10, -4 },
{ 154704, 10, -4 },
{ 145744, 10, -4 },
{ 178423, 10, -4 },
{ 127453, 10, -4 },
{ 163067, 10, -4 },
{ 12737, 10, -3 },
{ 136782, 10, -4 },
{ 117994, 10, -4 },
{ 117953, 10, -4 },
{ 175626, 10, -4 },
{ 169731, 10, -4 },
{ 18513, 10, -3 },
{ 185108, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 88576, 10, -4 },
{ 91972, 10, -4 },
{ 98039, 10, -4 },
{ 88576, 10, -4 },
{ 103875, 10, -4 },
{ 98039, 10, -4 },
{ 79916, 10, -4 },
{ 101145, 10, -4 },
{ 79916, 10, -4 },
{ 88576, 10, -4 },
{ 71256, 10, -4 },
{ 71256, 10, -4 },
{ 65991, 10, -4 },
{ 94467, 10, -4 },
{ 65991, 10, -4 },
{ 11093, 10, -3 },
{ 79916, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 114037, 10, -4 },
{ 48671, 10, -4 },
{ 126929, 10, -4 },
{ 123822, 10, -4 },
{ 71256, 10, -4 },
{ 134372, 10, -4 },
{ 124866, 10, -4 },
{ 4001, 10, -3 },
{ 71256, 10, -4 },
{ 62596, 10, -4 },
{ 79916, 10, -4 },
{ 3135, 10, -3 },
{ 62596, 10, -4 },
{ 79916, 10, -4 },
{ 71256, 10, -4 },
{ 3135, 10, -3 },
{ 88576, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 161913, 10, -4 },
{ 153168, 10, -4 },
{ 136768, 10, -4 },
{ 149044, 10, -4 },
{ 143642, 10, -4 },
{ 139683, 10, -4 },
{ 178677, 10, -4 },
{ 170129, 10, -4 },
{ 178003, 10, -4 },
{ 156906, 10, -4 },
{ 160791, 10, -4 },
{ 141789, 10, -4 },
{ 149771, 10, -4 },
{ 183047, 10, -4 },
{ 183015, 10, -4 },
{ 131517, 10, -4 },
{ 123535, 10, -4 },
{ 169267, 10, -4 },
{ 163043, 10, -4 },
{ 156867, 10, -4 },
{ 123415, 10, -4 },
{ 131398, 10, -4 },
{ 142981, 10, -4 },
{ 136805, 10, -4 },
{ 130582, 10, -4 },
{ 115926, 10, -4 },
{ 111882, 10, -4 },
{ 112589, 10, -4 },
{ 168564, 10, -4 },
{ 149006, 10, -4 },
{ 165114, 10, -4 },
{ 165132, 10, -4 },
{ 190153, 10, -4 },
{ 100632, 10, -4 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
{ 83312, 10, -4 },
{ 97341, 10, -4 },
{ 77942, 10, -4 },
{ 98172, 10, -4 },
{ 91972, 10, -4 },
{ 85772, 10, -4 },
{ 106436, 10, -4 },
{ 89476, 10, -4 },
{ 74651, 10, -4 },
{ 108483, 10, -4 },
{ 108483, 10, -4 },
{ 95528, 10, -4 },
{ 103412, 10, -4 },
{ 83901, 10, -4 },
{ 75931, 10, -4 },
{ 95078, 10, -4 },
{ 94776, 10, -4 },
{ 88576, 10, -4 },
{ 82376, 10, -4 },
{ 69135, 10, -4 },
{ 6515, 10, -3 },
{ 6515, 10, -3 },
{ 69135, 10, -4 },
{ 65991, 10, -4 },
{ 99081, 10, -4 },
{ 90326, 10, -4 },
{ 89852, 10, -4 },
{ 115071, 10, -4 },
{ 68112, 10, -4 },
{ 72097, 10, -4 },
{ 85285, 10, -4 },
{ 627, 10, -2 },
{ 48671, 10, -4 },
{ 109896, 10, -4 },
{ 43301, 10, -4 },
{ 120738, 10, -4 },
{ 129889, 10, -4 },
{ 65886, 10, -4 },
{ 139251, 10, -4 },
{ 137292, 10, -4 },
{ 12574, 10, -3 },
{ 11867, 10, -3 },
{ 4311, 10, -3 },
{ 34641, 10, -4 },
{ 3691, 10, -3 },
{ 627, 10, -2 },
{ 136567, 10, -4 },
{ 60475, 10, -4 },
{ 5649, 10, -3 },
{ 3135, 10, -3 },
{ 62596, 10, -4 },
{ 85285, 10, -4 },
{ 67271, 10, -4 },
{ 75241, 10, -4 },
{ 37456, 10, -4 },
{ 33471, 10, -4 },
{ 93946, 10, -4 },
{ 88576, 10, -4 },
{ 28059, 10, -4 },
{ 53935, 10, -4 },
{ 1403, 10, -3 },
{ 88576, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 23831, 10, -4 },
{ 58797, 10, -4 },
{ 131, 10, -2 },
{ 72612, 10, -4 },
{ 281, 10, -2 },
{ 75437, 10, -4 },
{ 131, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 1805, 10, -2 },
{ 131, 10, -2 },
{ 101761, 10, -4 },
{ 101761, 10, -4 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 33831, 10, -4 },
{ 28798, 10, -4 },
{ 43831, 10, -4 },
{ 33764, 10, -4 },
{ 28661, 10, -4 },
{ 18244, 10, -4 },
{ 48797, 10, -4 },
{ 43764, 10, -4 },
{ 46915, 10, -4 },
{ 3082, 10, -3 },
{ 18383, 10, -4 },
{ 13071, 10, -4 },
{ 3889, 10, -3 },
{ 34266, 10, -4 },
{ 53831, 10, -4 },
{ 12711, 10, -4 },
{ 38661, 10, -4 },
{ 2895, 10, -3 },
{ 181, 10, -2 },
{ 56432, 10, -4 },
{ 6451, 10, -3 },
{ 59542, 10, -4 },
{ 69542, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 161761, 10, -4 },
{ 431, 10, -2 },
{ 164808, 10, -4 },
{ 151761, 10, -4 },
{ 156761, 10, -4 },
{ 148713, 10, -4 },
{ 166761, 10, -4 },
{ 174313, 10, -4 },
{ 146761, 10, -4 },
{ 171761, 10, -4 },
{ 161761, 10, -4 },
{ 151761, 10, -4 },
{ 281, 10, -2 },
{ 181756, 10, -4 },
{ 181, 10, -2 },
{ 176375, 10, -4 },
{ 136761, 10, -4 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 18588, 10, -3 },
{ 181, 10, -2 },
{ 197448, 10, -4 },
{ 187943, 10, -4 },
{ 131761, 10, -4 },
{ 204126, 10, -4 },
{ 207233, 10, -4 },
{ 331, 10, -2 },
{ 121761, 10, -4 },
{ 116761, 10, -4 },
{ 116761, 10, -4 },
{ 181, 10, -2 },
{ 106761, 10, -4 },
{ 106761, 10, -4 },
{ 101761, 10, -4 },
{ 281, 10, -2 },
{ 121761, 10, -4 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 24633, 10, -4 },
{ 38043, 10, -4 },
{ 9745, 10, -4 },
{ 51877, 10, -4 },
{ 49582, 10, -4 },
{ 42664, 10, -4 },
{ 479, 10, -2 },
{ 25142, 10, -4 },
{ 27749, 10, -4 },
{ 12588, 10, -4 },
{ 19562, 10, -4 },
{ 8296, 10, -4 },
{ 8358, 10, -4 },
{ 3476, 10, -3 },
{ 43055, 10, -4 },
{ 38948, 10, -4 },
{ 39071, 10, -4 },
{ 53855, 10, -4 },
{ 60031, 10, -4 },
{ 53807, 10, -4 },
{ 7936, 10, -4 },
{ 7998, 10, -4 },
{ 38637, 10, -4 },
{ 44861, 10, -4 },
{ 38685, 10, -4 },
{ 34795, 10, -4 },
{ 27912, 10, -4 },
{ 2121, 10, -3 },
{ 20752, 10, -4 },
{ 61877, 10, -4 },
{ 68648, 10, -4 },
{ 60351, 10, -4 },
{ 55909, 10, -4 },
{ 119, 10, -2 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 119, 10, -2 },
{ 362, 10, -2 },
{ 25, 10, -1 },
{ 431, 10, -2 },
{ 493, 10, -2 },
{ 431, 10, -2 },
{ 166127, 10, -4 },
{ 143308, 10, -4 },
{ 69, 10, -2 },
{ 152613, 10, -4 },
{ 160908, 10, -4 },
{ 143044, 10, -4 },
{ 145621, 10, -4 },
{ 17151, 10, -3 },
{ 17151, 10, -3 },
{ 173034, 10, -4 },
{ 171761, 10, -4 },
{ 177961, 10, -4 },
{ 171761, 10, -4 },
{ 167587, 10, -4 },
{ 160684, 10, -4 },
{ 152837, 10, -4 },
{ 145934, 10, -4 },
{ 343, 10, -2 },
{ 185897, 10, -4 },
{ 186371, 10, -4 },
{ 177615, 10, -4 },
{ 171761, 10, -4 },
{ 12274, 10, -4 },
{ 19177, 10, -4 },
{ 133661, 10, -4 },
{ 1, 10, 0 },
{ 343, 10, -2 },
{ 190495, 10, -4 },
{ 212, 10, -2 },
{ 197783, 10, -4 },
{ 189221, 10, -4 },
{ 134861, 10, -4 },
{ 200301, 10, -4 },
{ 209595, 10, -4 },
{ 213371, 10, -4 },
{ 207027, 10, -4 },
{ 38469, 10, -4 },
{ 362, 10, -2 },
{ 27731, 10, -4 },
{ 0, 10, 0 },
{ 181778, 10, -4 },
{ 122587, 10, -4 },
{ 115684, 10, -4 },
{ 119, 10, -2 },
{ 100561, 10, -4 },
{ 109861, 10, -4 },
{ 97011, 10, -4 },
{ 97011, 10, -4 },
{ 27023, 10, -4 },
{ 33926, 10, -4 },
{ 118661, 10, -4 },
{ 127961, 10, -4 },
{ 362, 10, -2 },
{ 95561, 10, -4 },
{ 119, 10, -2 },
{ 95561, 10, -4 },
{ 343, 10, -2 },
{ 18469, 10, -4 },
{ 1, 10, 0 },
{ 7731, 10, -4 },
{ 462, 10, -2 },
{ 3, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
18,
19,
20,
21,
22,
23,
24,
26,
36,
41,
43,
44,
45,
46,
48,
49,
53,
58,
63,
64,
66,
68,
76,
77,
78,
82,
83,
84
},
aid2 {
1,
86,
32,
87,
34,
88,
2,
37,
3,
3,
7,
47,
8,
55,
128,
129,
59,
8,
10,
72,
11,
12,
11,
14,
15,
16,
85,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 219, 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 "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 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 "2021.05.07"
},
value binary '00000371F07C3E000000000000000000000018000001830400003468
D1830000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
0008080000004819140200210022500005C0000FB103C0E0FC0F8000000000000000C000061000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R,4S)-4-cyclopro
pyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol;3-[(3S,5R,8R,9S,10S,12R,
13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-
6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-
4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2
,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H
-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylide
ne]ethylidene]-4-methylenecyclohexane-1,3-diol;3-[(3S,5R,8R,9S,10S,12R,13S,14S
,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-me
thyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxany
l]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetrade
cahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cy
clopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahy
dro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;3-
[(3S,5R,8R,9S,10S,12R,13S,14<
I>S,17R)-3-[(2R,4S,5S,6R)-5-[(2S
,4S,5S,6R)-5-[(2S,4S,5S,6R)-4
,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6
-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15
,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylide
ne]ethylidene]-4-methylidenecyclohexane-1,3-diol;3-[(3S,5R,8R,9S,10S,12R,13S,1
4S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-met
hyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]o
xy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahy
drocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopro
pyl-5-oxidanyl-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yli
dene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;3-[(3S,5R,8R,9S,10S,12R,13
S,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-
5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]
oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16
,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1R,4S)-4-cyclopro
pyl-4-hydroxy-1-methyl-but-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol;3-[(3S,5R,8R,9S,10S,12R,
13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-
6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-
4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2
,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H
-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H64O14.C27H40O3/c1-19-36(47)28(42)15-34(50-19)
54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(1
3-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22;1-17(
6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(3
0)18(21)2/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;6-7,10,13,17,2
0,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b;13-6+,19-7+,21-10-/t19-,20-,21-
,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+;17-,2
2-,23-,24+,25-,26+,27-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XAIOZLPJKCZLGJ-NUPCMHLUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1192.72735184"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C68H104O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1193.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5
CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4
CC(CC(C4=C)O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H
]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[
C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.C[C@H](/C=C/[C@H](C1CC
1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 264, 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 "1192.72735184"
}
},
count {
heavy-atom 85,
atom-chiral 28,
atom-chiral-def 28,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}