24114
  -OEChem-10261505373D

 35 34  0     1  0  0  0  0  0999 V2000
    1.5848    0.5942   -0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.2905   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.5282    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.9104   -0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -0.3919   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327   -1.2179    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.1708    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    1.6565   -0.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6050   -0.2536    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -1.7144   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    0.8731    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399   -1.4730   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    3.1525   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.0360   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742   -1.9268    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    0.5789   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -0.8902   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -0.6964    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -2.1795    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.1339    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    0.3756    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    1.4112   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    0.0629    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    0.3764   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -2.0345   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -2.3541    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544   -2.0243   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -0.5317   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -2.0648    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    3.4202    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    3.7043   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    3.4893   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490   -2.9790    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497   -1.6502    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371   -1.3262   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24114

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
182
269
210
550
28
653
45
43
351
138
390
289
588
25
266
348
338
357
557
27
44
21
233
584
591
244
9
443
7
532
573
450
8
5
121
234
623
223
196
67
608
239
366
143
478
197
585
274
659
400
59
82
467
113
211
26
91
601
251
133
621
10
51
48
66
622
455
205
498
461
275
2
131
140
32
272
646
249
317
354
617
16
120
481
263
41
477
439
201
86
132
311
81
17
290
413
522
246
33
159
158
88
606
4
72
198
566
517
610
14
15
626
419
568
318
264
301
297
116
35
430
429
12
386

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.66
14 0.66
2 -0.43
3 -0.57
4 -0.57
7 0.28
8 0.34
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 15 hydrophobe
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00005E3200000001

> <PUBCHEM_MMFF94_ENERGY>
9.2006

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410008862197850613
12596602 18 14620790526527712334
12841375 25 18409445920818611157
12916754 54 18412548674440401328
13288520 33 18410857629387352766
13740256 8 18410013268586532387
13955234 65 17836370719805529513
14123255 352 9295291646605381991
14123256 34 18410864282002316830
14178000 29 18338233872686678045
14251764 30 18187373176728064571
14252887 29 18267014136415871673
14576447 43 18040996224772482362
15501527 24 17675928694579508878
1813 80 18342471360298335869
193927 3 18341624727755221222
19784866 140 17967809448913444187
19784866 240 18410017667213318267
19784866 34 8934734296573112199
200 152 17749112166859266200
20300324 65 18187931621460693156
20374829 77 18409444778267717523
20388580 30 18187649162324639901
204376 136 9727640513841862533
20605781 2 8502378836387693919
20621476 21 17916880036525321366
20645477 70 17973432489455088807
20671657 53 18337113470549269717
20871998 22 18338228383798017161
20871999 31 18040989618706339461
21061003 4 16988266613112989944
21426921 1 18265051332515226284
21499 59 9295300430203619673
22765269 38 11383567650687053859
22950370 63 18409453608746786931
2297311 6 18343027653674700142
23402539 116 18187082811078593860
23557571 272 18056760936523811852
23559900 14 18339631266562477880
2916195 48 8142078754247835422
328317 168 8790892873854800155
351380 3 18409165523694614594
4416823 128 18411134761898938949
465052 167 18267593579645388343
5104073 3 18201431442406228056
5207 217 10665230380421759675
56616090 284 17967817158358680586
58051976 100 18266737983425814916
7364860 26 18051410970424852489
77188 2 18339361967370145613
83771 10 18411417340877481953

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
11.44
2.48
0.85
7.24
1.64
0.18
-12.21
-0.78
-1.39
-0.26
0.19
0.03
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.934

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
