5378260
  -OEChem-10171914063D

 31 33  0     0  0  0  0  0  0999 V2000
    1.3706    1.6675   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -2.0956   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481    2.0905   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    0.2066    2.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -0.0429    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   -0.0782   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -0.7335   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    0.2518   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    0.5744   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -0.9625   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    0.1657   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    1.4422   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8097    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.8138   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    0.1462    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.1029   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -0.2589    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -1.5677    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    0.0644    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    0.0211   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    0.0018   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    2.3906   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -2.8359    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.1158   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -2.4105    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    0.0493    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -0.0277   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    2.7001   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    0.1815    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624   -0.8999    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -0.0803    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5378260

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.03
12 -0.07
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.09
8 -0.01
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 12 rings
6 11 15 16 19 20 21 rings
6 7 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
108

> <PUBCHEM_CONFORMER_ID>
005210D400000001

> <PUBCHEM_MMFF94_ENERGY>
62.8917

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967807298142592248
10366900 7 17894920589935948322
11370993 70 15936411117429366763
11471102 20 18409448090056547084
11578080 2 12469753364505487615
11796584 16 16225766290277184938
12107183 9 17196026846862820731
12236239 1 17846779603053646645
12403259 415 18040707065534809589
13140716 1 18266176317825649888
13533116 47 17703507705630959446
13583140 156 17313101964646466962
13760787 5 18413387639744277396
13862211 1 18338514141384597134
14386348 63 17749393663184199785
14573314 32 16877659028771205135
15196674 1 18338233885540093790
15375358 24 17822009821787210001
15788980 27 17313105263007276599
15848702 151 17916873404483457534
15961568 22 15864360206930212460
16945 1 18410577267244976118
17349148 13 18272932713029347938
1813 80 18271259217883000116
19489759 90 16370723716896826871
200 152 18343579625496579161
20279233 1 17748832903479619619
20645477 70 18335417929003384030
21033648 29 18041544906127316668
21033650 10 16414103861792040296
21267235 1 18411705353147994590
21641784 216 18042140786296870508
23175994 123 18040720264343992773
23402539 116 15985097509993513381
23557571 272 16877939404109649237
23559900 14 16732986379974097490
23569943 247 17628373584102679462
26918003 58 18186804677243606721
335352 9 18410575102913905126
34797466 226 15123510358371195144
4340502 62 16660361467810987458
474 4 18343304772995617458
5104073 3 18263921046998226248
5283173 99 17749943350416424237
542803 24 17703792522244667845
602551 16 15267046082159396958
77492 1 17775286054111966933

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.46
1.56
1.1
2.48
0.06
0.28
-0.01
-0.48
-1.96
-0.07
1.49
-0.04
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.756

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$