6421281
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.4319   -1.0001    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.8720    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.3922    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -1.6018   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.5002    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.9541    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    1.9747   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -1.5688   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -0.6971   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.7560   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    1.2905   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    0.5193   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    1.0624    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    0.1987    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.6346    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -1.5503    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    0.8019    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.1391    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -1.0019   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.5303   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    1.0909   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    2.3422    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.6186    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    2.8048   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    2.3268    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.1829   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.9823   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -0.8471   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -0.9946   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.4402   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    2.3646   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.5235   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    2.1072    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    0.7098    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  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  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6421281

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
328
580
30
304
75
56
92
19
84
160
38
168
274
43
280
503
199
9
194
78
76
23
58
224
250
482
191
135
4
371
525
342
197
455
429
12
6
188
20
237
187
583
7
453
74
312
327
446
140
439
131
535
534
145
277
343
332
93
360
2
527
80
46
183
165
314
558
417
44
211
68
339
553
79
39
106
407
51
325
15
491
31
5
114
502
365
313
549
155
348
394
151
100

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.29
11 -0.15
12 -0.15
13 -0.14
14 0.5
23 0.15
27 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.06
4 0.14
6 -0.29
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0061FB2100000244

>  <PUBCHEM_MMFF94_ENERGY>
23.0499

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18339363080151238460
12633257 1 18190458251483067161
13549 16 9799690402666269863
14026960 21 18410568479019487837
14251764 38 17696759861570887929
15757776 16 10809634675393717282
15775835 57 17917982897799767504
17357990 137 16271630218379245490
17834072 14 17967806146658268623
18186145 218 13398633844287447085
18785283 64 18334856130723190010
20671657 1 18201709657471092142
21041028 32 17914894232498974248
21354914 74 11674884393925308056
22959321 45 18261107534503148372
23419403 2 11676269912105544246
23532345 42 17313106358176392841
23557571 272 13190881139573192756
23590187 214 18412257342191934583
251288 83 17967816063041461755
2637199 183 18059585723460475992
2748010 2 17477741517614460950
276578 36 18202282519913841344
31174 14 18187075118813285146
3286 77 17822567192968458642
49207404 50 18410855477408277659
58999712 29 18343295994172044344
6338986 31 8142097476294972220
6442390 28 18339366395665686746
9882013 296 18334011726629753497

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.56
2.12
1.35
6.29
0.15
-0.24
-1.38
3.54
-1.73
-0.13
-0.06
0.03
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.266

>  <PUBCHEM_SHAPE_VOLUME>
173.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
