6432903
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.3140   -1.5894    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.0291   -1.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -2.3120    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -0.9037    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -2.5061   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    0.0474    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.5864   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    1.3491    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.7153   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.4563    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -0.3830   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800    1.6830    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -0.2359    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.7862    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    2.5081   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -3.0287    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -2.5388    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -2.4046   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -3.5175   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.2017    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -1.3327   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.1021    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.9758   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    2.6968    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    0.4824    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -0.8006    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -0.9235   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.4277    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    3.2607    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    1.9357   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    3.0493   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432903

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.12
11 0.71
12 -0.15
13 0.14
14 -0.29
15 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
6 4 6 7 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062288700000046

>  <PUBCHEM_MMFF94_ENERGY>
39.8743

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 17839190610263120233
15775835 57 18186802469625258533
16945 1 18410863199659502027
192875 21 18340469153877015668
21524375 3 18334855000450913567
23402539 116 18270948133422726079
23419403 2 16035968794653286398
23557571 272 17275096254400561727
2748010 2 18267883695447250502
305870 269 18263641758170307715
353137 74 18272646818958427825
5084963 1 18060144283677369240
63268167 104 18194404381466473175
7364860 26 17985266261804691943
74978 22 18335704996148488988
7832392 63 17836646319124417517

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.46
2.66
1.08
1.61
0.37
-0.05
-1.27
-0.16
0.01
0.07
-0.27
-0.11
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.88

>  <PUBCHEM_SHAPE_VOLUME>
170.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
