8364
 OpenBabel05082101303D

 40 40  0  0  1  0  0  0  0  0999 V2000
    0.2066    1.1229   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.8514   -1.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -1.2568    1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    1.3370    0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5566   -0.0435    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    2.5206    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -1.2064   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    1.2867   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -2.5727    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    3.8949    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -3.7337   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.0062   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -0.0464   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.6739    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.5448   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -0.7124    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386    0.5062   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -0.1223    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.5001   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -0.0389    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -0.2083    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    2.5124    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    2.3722    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -1.0535   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -1.2644   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.5631   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    2.2437   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -2.5883    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -2.7220    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    4.0280   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    4.6747    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    4.0516   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -4.6821    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -3.7746   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -3.6362   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    1.0358   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.1986    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    0.9657   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -0.1522    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.6396    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  6  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8364

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
562
155
23
373
169
536
519
595
597
546
32
48
470
418
630
482
592
54
463
3
113
21
103
325
265
599
335
14
228
184
246
605
117
2
84
257
77
344
27
153
196
138
73
385
198
12
290
436
492
566
66
49
190
411
162
419
403
377
156
328
41
491
10
65
199
81
174
236
225
495
611
8
242
365
241
80
607
349
9
116
35
423
443
99
13
87
404
194
4
628
581
82
590
18
390
564
51
391
141
149
61
229
233
26
148
189
56
146
362
125
70
560
208
166
161
7
159
110
33
45
79
416
203
282

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 0.63
13 0.09
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
3 -0.53
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 donor
5 4 5 6 7 9 hydrophobe
6 13 14 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000020AC0000009B

>  <PUBCHEM_MMFF94_ENERGY>
40.6408

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334297612268955732
11640471 11 17488456549899656720
12788726 201 17472412150078667010
13134695 92 18341045203654535924
13533116 47 18410017637375277299
13583140 156 18341049735203722623
14251739 40 18200863011710961871
14866123 147 16897363110211957314
17804303 29 17604154718601470815
1813 80 17773327729582864830
19049666 15 18260540091803302669
20645477 70 18335689534013314983
20832881 197 18045499712250486451
21041028 32 18196648498026719122
21120745 212 17837511661151761004
21731228 192 17978220888137075352
2255824 54 18343018934706518212
23526113 38 18118100516498257676
23559900 14 18040158430654371925
31174 14 18410009927228498846
495365 180 18339347677844542641
7097593 13 18343861104293652958
7364860 26 18410572903299831400
81228 2 17474086723873723240
9709674 26 17968101962188376499

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.27
3.58
1.36
5.9
0.46
0.04
-1.45
-1.08
-6.68
-0.47
0.53
-0.09
1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
706.474

>  <PUBCHEM_SHAPE_VOLUME>
207.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
