76359
 OpenBabel05082101303D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -0.8286   -0.6161   -0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.3659   -0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -1.1642    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.6419    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    0.7769   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    0.9380    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    1.4795   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    0.4840    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    1.0231   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    1.1877    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.5512   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.2271    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.8461   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -2.8677   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -3.3370    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    2.7108    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948    0.5081    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    1.0394   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.9956    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.3981    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.2782   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    2.5668   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.6902    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.6015    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -0.0285   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    1.6008   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    0.7889    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    2.2555    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -2.6402   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -3.9157   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -2.3215   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -3.9267   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -2.6179    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -2.2716   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -3.0897    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -4.4175    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -3.0745    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.8469    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    3.1788    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    3.2718   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.5621    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    0.5887    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.9175    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    1.5948   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    1.3792   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -0.0145   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76359

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.28
11 0.28
12 0.28
2 -0.28
3 -0.28
4 -0.28
5 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 11 13 14 15 hydrophobe
4 12 16 17 18 hydrophobe
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
00012A4700000013

>  <PUBCHEM_MMFF94_ENERGY>
54.5453

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337103471480029436
104564 63 17978517755881104666
11322862 65 18196391396514815870
12532896 13 18339358685866548484
12553582 1 17402616242869223915
12592029 89 18336537236193098801
12759256 9 17981318998128851359
12788726 201 17837769289478293111
13681431 1 17761779463828482726
14787075 74 17773319156891211321
14817 1 16734135476635250819
15219456 202 18115591414126889717
15309172 13 18409168826703611913
15490181 7 18410007749590298564
15502708 68 18338521837332586265
16752209 62 18194956576959286262
16945 1 18343304747083551308
1813 80 17124527796105166071
18186145 218 18273498982934902060
20510252 161 17911235344947223035
20600515 1 16752920821810995515
20645476 183 18041571350625625268
20645477 70 18194954146477048653
20711985 344 17906461270113330038
21041028 32 17693388745501428536
21061003 4 17690294711412478147
21524375 3 18410006650036589571
21731228 192 18409442617946491304
23419403 2 16745723109859128042
23557571 272 17620473949369737796
23559900 14 17169847560952337839
257057 1 16965749456404741650
2748010 2 18336001799605308519
4340502 62 18343312461820371505
458136 41 18265354861837382137
465052 167 17532109339460972425
633830 44 18059587879307608017
7364860 26 18124874564681946837
74978 22 18268993253520658928
81228 2 17833266793609888962
81539 233 18260827055916678397
8272917 22 18197502831473218465
84936 31 18056751027480034191
9981440 41 16483004912513140736

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.21
3.76
1.36
0.33
4
0.04
-4.13
0.39
-1.48
0.04
0.3
0.04
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
680.125

>  <PUBCHEM_SHAPE_VOLUME>
210.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
