6431148
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.0739    2.0147   -1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2327   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -1.9793    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -1.1457    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -2.0953   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.4271    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -0.7161   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    1.0098    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    0.1228   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.0594   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.2784    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    2.1112    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -0.2448   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -1.6977   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -2.9931    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.4990    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -2.1554    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -0.6239    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -2.6811   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -2.6419   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -0.9887   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -0.4203    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.8548   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -0.2092   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    1.5884    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.4797   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543   -0.2491    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.2864   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    1.6638   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    1.6679    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    2.2267    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    3.1053    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431148

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 -0.29
12 0.14
27 0.15
28 0.06
29 0.15
7 0.14
8 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
006221AC000000A1

>  <PUBCHEM_MMFF94_ENERGY>
14.3177

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17404860844301916275
11086676 242 17825665556679757832
12696612 119 18187088346953964694
13618510 140 18339645525278718625
13839132 238 17775000124784762895
14251711 518 18116423743917108032
15775835 57 18271528602347443641
17357990 137 18337681819007225330
17834069 17 17532397393947661369
19973954 147 18044090383241449606
20539926 19 18340215102234795961
207724 885 18187354407557014978
22959321 28 18336281127267066259
23419403 2 15889598495085607710
23557571 272 17771905205895990198
2748010 2 16967996854214584622
430814 3 18198350563285120563
537710 114 18267014137033010895
568465 68 16008746871055956000
58245506 38 18335426780735477448
58999712 78 18334860506461616269
63268167 104 17968642913202866702
6992083 37 18336533920378502794

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.75
2.57
1.28
0.93
0.08
-0.03
1.66
0.79
-1.12
0.12
-0.12
0.36
-1.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.435

>  <PUBCHEM_SHAPE_VOLUME>
151.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
