3084331
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -0.3014   -2.9332   -0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.5068   -0.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1277    0.8266   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4390    0.6882    0.5465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2619   -1.7611    0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4197   -0.5279    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -1.8179    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -0.2849   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    0.6471   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    1.4882    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    0.3655   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -1.9220    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.2924    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.8442   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    0.6131    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    1.9885    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.7148   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    1.5461   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.5786    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -0.3613    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.6439    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.0588    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -2.6551    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -1.2249   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901    0.3741   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -0.2510   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    2.1970    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.4145   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    0.9164   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3943    2.7754   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.9850   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    1.7035   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.3999    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    0.7625   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.3527    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    2.6047    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    2.6425    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    1.2541    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5  1  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3084331

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002F102B00000002

>  <PUBCHEM_MMFF94_ENERGY>
44.6603

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.425

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18408327700255258440
10922049 32 18341066124229211921
10948715 1 18341900649323205649
12173636 292 18266187299508828324
12423570 1 10623424739987231429
12491281 212 18202559557962293721
12592029 89 17532069670805253385
12808571 1 18410576167010674772
13024252 1 13262942036161038935
13027679 85 16386792310178930972
13538477 17 18262231243823877520
13764800 53 18337390564273898409
14617773 55 17972602361990842368
14761567 1 17832107844019686471
14817 1 14292515099563225175
15309172 13 18187363207718112073
15490181 8 18337674118146778795
15534591 1 18343306967581597905
15775835 57 18130783400262558937
15906896 17 18339648956947103559
16945 1 18128260180048222324
18175812 5 15213019353678306276
19837323 101 18272092742043384578
19873495 37 18130795533729637037
20510252 161 17974849780874556410
20645476 183 18261379070656478469
21524375 3 18409165502219251921
22802520 49 18131079280849301796
23402539 116 18129928100390532356
23419403 2 17255746945416377834
23526113 38 14333125209152751541
23557571 272 17837760489649278066
2748010 2 18410304591981372518
276578 36 18270125599645619616
298252 57 17346317055533296157
430814 3 18409450254292926200
4340502 62 18261970552895701529
528862 383 18116430345324072560
53812653 8 18341038679498973193
5706482 22 18411134740392480081
7364860 26 17911524185845658733
81228 2 17976254960787221888
81539 233 18265904553496117365
8272917 22 18120097182865920377

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.74
2.53
1.4
1.59
1.3
0.15
-3.21
-0.41
-0.59
-0.09
-0.25
0.01
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.595

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
