14994
  -OEChem-05052416573D

 29 29  0     0  0  0  0  0  0999 V2000
   -1.6808   -1.8650   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -2.9852   -0.0047 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1053   -3.5475   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    3.2153    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5331    1.6371   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -2.6808   -0.0044 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3331    2.0037   -0.0007 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4616    0.8626   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    0.4184   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    2.4047   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    0.3179    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.3664   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.9220   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    1.4006   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -1.3061   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    1.0166   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3367   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    2.7244    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    2.8521    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    2.8537   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    0.5672    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.7651    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.7645    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    0.7848   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    0.6720   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.7212   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    2.4597   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -0.6328   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -2.6818   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
14994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
13 0.08
14 -0.15
15 0.13
16 0.13
17 -0.15
2 -0.52
27 0.15
28 0.15
29 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
4 8 10 11 12 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00003A9200000001

> <PUBCHEM_MMFF94_ENERGY>
73.6278

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410295813062769492
10967382 1 18338800000794611440
12553582 1 17762338007346242991
12759256 9 18267866073375672627
13132413 78 17765152774113571924
13140716 1 18338800125295812008
13380535 76 18336538408355141136
14614273 12 18189888902270805135
14648413 74 18192152594738481401
14790565 3 17833001816394340137
14817 1 16327313030610550587
15042514 8 17904202877503811418
15309172 13 18266186200129004313
15490181 7 18411429431104892783
15490181 8 18410001144062485547
16945 1 18410856529759712777
17990270 104 18192991509177755497
193761 8 18410856555492892103
19591789 44 18266470990572495514
20510252 161 17910114951225708656
20645477 70 18262789680267616429
21041028 32 17834973978933927377
21160774 45 17832701649297555047
21524375 3 18201157775094745092
2334 1 18194401327612824420
23402539 116 17695342968411090975
23419403 2 17393092462185615906
23552423 10 18268986501710256717
23557571 272 17044594894504867356
23598291 2 17915738678708854941
2748010 2 18264778824944439254
305870 269 18410575067594375792
3071541 12 18267305335309264292
3071541 158 17901391091063568660
3091708 16 9334554098842165250
31174 14 18192455003680802409
34934 24 17545030503483629739
352729 6 18194400224001505608
43471831 8 18336825411092197762
458136 41 18265359307033782977
54173680 148 17617377728751855298
7364860 26 18339079268084194464
7832392 63 17836359350852893237
81228 2 17402333066879333184

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
4.68
3.73
0.78
1.82
0.36
0.01
-1.13
-0.04
-3.45
-0.01
0.69
0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.03

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$