62332
 OpenBabel05082101303D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.4999    0.6406   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -2.2490    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -1.1775    0.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -0.3834   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.1597   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    0.9092   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.9908   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.8728    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    0.0616    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.2409   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -0.7841   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    1.0795    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.9506    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    0.2510    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.3843   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.6400    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    1.6946   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241    0.6825    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -1.1396    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.8359   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    1.6413   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.3794    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -1.8007   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    1.5285    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869   -1.4297   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    1.8816    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504    0.4110    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    2.1978   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531   -1.4182    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061    2.7247   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826    0.9245    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -2.8053    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62332

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.63
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.53
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 5 7 8 11 12 14 rings
6 9 13 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000F37C000000A2

>  <PUBCHEM_MMFF94_ENERGY>
61.5217

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18343864437536213424
11128504 68 13326848963693179120
11287383 113 18202282515555336746
11315181 36 18040719190338099573
12107183 9 17617376186747748992
12236239 1 16732703844008283916
12596602 18 16805610303809413488
12616971 3 16805608087632324878
13533116 47 18200594688224895554
13583140 156 17703504492926382519
13668630 136 14634870829793860928
13675066 3 18343021111906810164
13760787 5 15719393945050877606
14341114 176 18342744022223811368
14573314 32 18341614793643266380
15042514 8 18190750928447181035
17834072 33 17775562052847132820
17844677 252 18412832390920782520
1813 80 16732706030157200726
19489759 90 18409165506888681209
200 152 17060337401068677393
204376 136 16558751225784484447
20645477 56 18409450254799269957
20645477 70 17489593307995462278
21033648 29 17774707702000024184
21065198 57 18341612641948969064
21267235 1 18260557749088875339
220451 1 17530966873886393674
23402539 116 18412821396046662941
23557571 272 18411987922755972389
23559900 14 18341894099825146312
239999 70 18343305851865956326
26918003 58 18201720656502503210
300161 21 18261385629050550551
3004659 81 18188213096775273758
34797466 226 17987814015314932452
351380 180 18273494576340284160
351380 3 16732700549784140200
3545911 37 18412266116414202031
4073 2 18261115214226856082
4214541 1 18410575080521280829
42788 4 18342738507411696788
5104073 3 18412263904690869578
5283173 99 18270680861639645441
542803 24 17312825974306004852
5924683 9 18130219488653389815
67856867 119 18115593806007306564

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
14.46
1.54
0.82
5.6
0.18
-0.01
-0.91
-1.35
-1.16
-0.12
0.49
-0.04
1.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
755.534

>  <PUBCHEM_SHAPE_VOLUME>
194.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
