14160
  -OEChem-10091909173D

 30 33  0     0  0  0  0  0  0999 V2000
    1.1106   -2.6711    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    2.6713    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -0.6967    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    0.6969    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.6980   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    0.6981   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -0.7068    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    0.7070   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.4463    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.4466    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -1.3957    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    1.3959    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -1.3965   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.3963   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -1.3934   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.3933   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -0.6970   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    0.6965   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -0.6959   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.6954   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -2.4844    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    2.4846    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -2.4829   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    2.4827   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -2.4813    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    2.4811   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -1.2394   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    1.2388   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753   -1.2395   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756    1.2389   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14160

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.4
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.09
30 0.15
4 0.09
5 0.09
6 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000375000000001

> <PUBCHEM_MMFF94_ENERGY>
63.1604

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.514

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411693301074155423
10411042 1 17762338016068637494
10616163 171 18339644554922370239
10967382 1 18410856564203938114
11471102 20 18410853265463183661
11578080 2 16879899739053361367
11806522 49 18410293622629318485
12011746 2 18409730655469706430
12107183 9 17690844458382938833
12236239 1 17846780702180204515
13140716 1 18266744769225930547
138480 1 17762055441400840555
13862211 1 18410569582926368074
14341114 176 18410300224379161387
14790565 3 18410300232763926244
15196674 1 18410573989467517452
15536298 74 18341895194640646144
1601671 61 18411982438172152440
16945 1 18410570691159448469
1813 80 17167864162129270316
18522853 276 18413671309454498937
19591789 44 18411136909620321126
200 152 18131067143393023011
20028762 73 18130219466672593119
20645477 70 18342176626863233270
21267235 1 18411427197616637558
21279426 13 18266177236220644653
21421861 104 17752763528647217970
21452121 103 18271232915956862512
21709351 56 18408598180305602525
221490 88 18263932201249605651
23402539 116 18343857827212442366
23559900 14 18341608252466421784
2871803 45 18335417945908654230
3004659 81 18260551096263544694
335352 9 18410855421515680575
34797466 226 16558753463557604872
34934 24 18338230471325852039
350125 39 18411140238715854185
3545911 37 18411702084107923093
3680242 22 18262516975134349666
3886686 26 16821334111120099546
4072396 5 18335969892562181794
4214541 1 18410575063605350597
474 4 17967818283576541932
4990 188 18059864947736784118
5104073 3 18410856559729461331
537710 114 18410859867281838580
6138700 20 18337956688931331422
69090 78 18341610434051111271
77779 3 18410575089121563525
9709674 26 18410580591138797703
9981440 41 17328861509399840920

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.13
2.2
0.61
2.26
0
0
0
0.03
-0.51
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.404

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$