8831901
  -OEChem-04262407413D

 28 30  0     0  0  0  0  0  0999 V2000
    2.7913   -1.0231    0.0516 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    0.9430   -0.0066 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.9919    1.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -2.0392   -0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    1.4316   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -1.0156    0.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    2.5157    0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.6724    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    0.5561   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    0.1062    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.0556    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.0922   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.2395    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    2.5316    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -0.7506   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -2.5025    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -1.6366   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.7431    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    2.6235   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    0.5011   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.6993   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    3.4989    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -2.7118    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -3.2206   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -2.7088   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -2.2809    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -1.0829   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -2.2764   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8831901

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.38
10 0.59
11 -0.09
12 -0.18
13 0.17
14 0.44
15 -0.14
16 0.18
17 0.18
2 -0.08
22 0.06
3 -0.65
4 -0.65
5 -0.47
6 -0.64
7 -0.58
8 0.37
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 6 donor
3 5 7 14 cation
5 2 11 12 13 15 rings
6 1 5 6 8 9 10 rings
6 5 7 10 11 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0086C39D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9286

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.648

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410576171295092678
10967382 1 18266742569975860367
10980938 120 18338801242029597500
11132069 177 18341327782416697017
11543360 7 15647063702178467655
11578080 2 17242143826744969740
12032990 46 18410860966650931079
12553582 1 18340484585710334535
13140716 1 18410853218461481129
13583140 156 14476691767091464895
14144814 61 18411420635043480099
14178342 30 18049146788135615658
14790565 3 18051427166715331993
15196674 1 18410576184216956749
15375462 189 18113900425029813675
15442244 35 18411420583345584417
15536298 74 18342176695408376576
16752209 62 18192990426629855413
16945 1 18193555558342318920
18186145 218 17894910711295019511
19591789 44 18410297986791163179
20510252 161 18271805653560554544
20559304 39 18338797926441510504
20645477 70 18337949112382155175
20871998 22 18413392037753702607
20871999 31 18195826071914121342
21197605 99 13794401328699402346
21267235 1 18338245949913408550
21296965 67 18411136956922652289
21501502 16 18410015433271233009
21501925 9 18410563011657748602
2255824 54 17977386362573999045
22721475 48 18409732875941372441
23184049 29 18409725132331615608
2334 1 18410011065547793417
23402539 116 18341320120126709631
23419403 2 14901357358483941679
23463225 33 18409730681302897917
23557571 272 18273219681875638286
23559900 14 18198058084876757558
2748010 2 18410005537951387261
3091708 16 9064873600585372721
335352 9 18194684770043396149
34934 24 18267861881318533420
5104073 3 18410575093485291937
7364860 26 18197780122587345400
81228 2 18337959969579132848
8809292 202 18336271145430702083
9709674 26 18411142462817998966

> <PUBCHEM_SHAPE_MULTIPOLES>
330.87
6.43
2.76
0.75
0.96
0.45
-0.08
-2.73
0.12
0.07
0.07
-0.46
-0.16
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.995

> <PUBCHEM_SHAPE_VOLUME>
187.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$