6437428
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
    2.0787    1.0117   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.8782   -0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5663   -0.8536    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    0.5212    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    1.4669   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.5868   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -1.3836    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -1.2263   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -0.1722   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -0.1079   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -0.5953    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.0432    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562   -0.5070   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    0.1110    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    0.1604   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    0.8229    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -1.4555   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.9531   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -1.6633    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    0.7984    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    0.5365    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467    1.7782   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    2.3341    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -0.8979    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -2.4495    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.0830   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -0.7154   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.9192   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.0306    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -1.6453    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    1.9372    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    1.2062    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.9921    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -1.0224   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.3481   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1620   -0.3282   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819    1.1984   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    1.8706    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    0.3590    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    0.8049    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437428

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
70
77
141
180
222
30
95
139
177
134
9
230
76
136
156
145
80
45
91
167
92
35
228
138
208
13
217
191
118
123
51
111
170
205
66
178
25
119
188
187
127
199
149
103
22
107
215
132
58
152
15
61
83
73
114
135
130
168
216
87
5
147
176
98
40
122
63
203
96
50
34
164
198
206
68
41
59
113
89
31
160
102
10
154
155
4
229
37
116
218
125
24
56
121
12
124
128
137
220
179
201
106
109
21
100
159
46
226
54
49
120
78
195
146
57
231
2
65
173
158
221
162
19
97
175
6
81
60
117
183
17
71
99
105
8
64
1
33
189
90
94
84
75
126
86
101
192
53
186
150
194
204
110
39
14
88
193
52
225
42
142
202
32
85
55
211
16
196
108
151
163
223
212
36
18
171
43
144
93
161
67
23
48
26
28
44
200
112
157
133
104
74
190
148
27
153
143
184
174
213
131
182
38
62
7
29
82
197
209
185
11
207
165
115
140
47
214
210
169
227
20
129
219
172
224
181
166
79
69
72

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.14
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
2 0.06
26 0.15
34 0.15
5 0.06
6 0.45
7 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
3 14 15 16 hydrophobe
4 9 10 11 13 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00623A340000004D

>  <PUBCHEM_MMFF94_ENERGY>
24.4258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17313099735374383253
10912923 1 18202562857056632115
11089746 13 17918268762074649801
11287383 113 17676491674481410051
12236239 1 18131068225703864519
12670546 56 18412545379873359769
12916748 109 17489595567179693499
13167372 99 18339643330914570305
13533116 47 18339642235518769794
14123238 8 16057161713933069885
14251718 22 15769772477114236711
14251764 75 17173516932024017516
15048467 5 18410854369560097893
15239154 128 18411140216934991069
15788980 27 17022903462834107619
17834072 33 18060696221714536247
17834076 25 14405183979969046213
18785283 64 17387426846055730493
19784866 9 18408321077236457235
20645477 70 18271246027933185654
21150785 3 16200142236232289005
23402539 116 16877657985510994031
23402655 69 18201439202742335078
23559900 14 16153718600228450386
26918003 58 17240203231560412337
300161 21 18341323449211615111
3060560 45 12319736973401282996
34797466 226 15195286485985378313
351380 3 8574712395291295753
4047638 21 18342175587976766126
4072396 5 18334564742429424810
42630746 31 18408321077521436494
42788 4 18060699485699828987
4340502 62 17748827414844082395
465052 167 14562528466729125778
5104073 3 18187366592088824243
5374978 207 18260263049338037664
542803 24 17346600772778191275

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
13.5
1.3
1.05
15.42
0.05
-0.01
2.05
-0.72
-1.06
-0.12
0.11
0.22
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
636.797

>  <PUBCHEM_SHAPE_VOLUME>
195.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
