10331436
  -OEChem-04262419473D

 35 37  0     1  0  0  0  0  0999 V2000
    3.3279   -0.8551   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    2.8069    0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -2.4679   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.7040    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668   -0.3263    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    0.7273    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -1.7711    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    2.0251   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -0.4221    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -2.6870   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.0464   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -1.0961   -0.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0669   -2.1461    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    2.0317    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.3907   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.3759   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -0.3362   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -1.9222    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -2.0493   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -1.1582    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -0.0946    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -3.7083    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -2.7111   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -1.1495   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -2.0880    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -2.8150   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    2.4789    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    3.8096   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    3.4237   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    1.6355   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.6758   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.2526   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -0.8386   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -2.8902   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254   -2.4558    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10331436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
11 0.08
12 0.27
13 0.28
14 -0.3
15 -0.15
16 -0.15
2 0.03
27 0.15
28 0.27
29 0.15
3 -0.99
30 0.15
34 0.36
35 0.36
5 -0.14
6 -0.18
7 0.14
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 4 6 8 14 rings
6 1 5 7 10 11 13 rings
6 4 5 8 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
009DA52C00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1132

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122348144622497018
11578080 2 17631146681144457137
116883 192 18268144262844560541
12202030 40 16557917692981033844
12553582 1 18338809922132395411
13083527 12 18264463196772925986
13140716 1 18265903458168492696
13583140 156 13614244720135217463
14178342 30 18267293232339227608
1420 336 18120940494892899811
14787075 74 17630037402739937608
16945 1 18264502830620525800
193761 8 18337958878710407784
19591789 44 17473271353695826138
20645477 70 18263917899393839567
21501502 16 18338524023439525152
21634736 98 18411702110068014502
221490 88 18191029099892252003
23114952 82 17968092062046043069
23184049 29 18267306434794323430
2334 1 18337118869227890416
23388829 49 18411700989039059624
23419403 2 17395798415978294256
23557571 272 17986391088428555406
23559900 14 18340194220473165496
238 59 17617055499004884903
257057 1 18265043644233122336
2748010 2 17616832353841578048
2871803 45 18411419526773112839
6338986 31 18411691063369697027
69090 78 17905609895889384729
6992083 37 17908436752937144840
7364860 26 18413386557634084296
81228 2 18194118504248543843
8199 65 18194403530941635758

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
5.66
3.34
0.77
2.94
0.11
0.01
-3.07
1.12
-0.75
0.03
0.3
-0.01
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.642

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$