90136
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.5631   -0.9130    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.5375    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -1.1016   -2.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.5206   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    0.1116    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -2.2749    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -2.3370    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.5865   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    1.2203    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -0.2023    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    0.4311    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.5060   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.7903    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.8653   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    2.5075   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.7568   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    1.4197   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.1362    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -0.7942    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.6947   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -2.8589    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -2.0600    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -3.3685    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.9063    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    1.4698   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.1263    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -0.0537    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.0095   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    2.2942    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    2.4236   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    3.5664   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90136

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
68
175
39
107
60
65
188
19
70
146
161
25
20
17
89
36
97
61
126
48
47
186
62
79
12
112
8
92
64
23
83
80
122
87
72
43
164
51
74
3
29
153
177
67
166
37
184
120
76
52
142
136
27
180
156
144
109
158
163
53
18
7
31
176
151
46
2
42
77
149
110
162
127
121
124
100
141
152
5
159
178
128
179
22
56
28
63
38
137
117
73
125
114
171
103
111
26
84
86
11
32
24
150
155
138
170
33
118
135
168
9
34
96
90
6
14
172
105
147
1
85
99
35
57
16
50
113
75
108
157
66
154
173
104
49
139
167
145
132
21
13
91
130
41
15
102
148
131
44
30
94
78
169
140
71
106
182
160
129
88
115
81
143
58
98
101
10
54
59
93
174
123
45
185
183
95
82
133
134
119
40
181
165
69
187
55
116

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 0.06
6 0.28
7 0.28
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00016018000000AF

>  <PUBCHEM_MMFF94_ENERGY>
52.889

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
13296909 8 18115297994798272804
14614273 12 18335141968774860531
14817 1 9921491397319745471
15276787 5 13479701858715833213
15775835 57 17687760341241839797
15852999 172 18338508638861168948
16945 1 18114759199598720327
17357990 137 16403382222956151473
17846911 113 18410574002526570753
19765921 60 18126553540518334193
20510252 161 18409730702920140042
220403 375 18263638472525535970
22802520 49 17914640287824865502
23402539 116 18338785827597876175
23419403 2 14903920414351013326
23557571 272 18269008620538779526
23559900 14 18412536614324987936
23590187 152 18340766039391381256
2748010 2 18118421543849850583
305870 269 17899413091109323930
353137 74 18268703927164123329
526903 126 18270393889215442065
7364860 26 17762894368687703575
81228 2 18193023545333866603

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
4.65
2.67
1.36
5.52
0.38
0.37
-2.06
-0.48
-1.36
-0.42
0.13
0.07
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
590.524

>  <PUBCHEM_SHAPE_VOLUME>
169

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
