109415
 OpenBabel05082101313D

 34 37  0  0  1  0  0  0  0  0999 V2000
    2.3124    0.4401    0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.2764    0.9072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1460   -0.8518    0.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6490    1.4937   -0.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5668    0.3697   -0.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2349    0.0146    0.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5183    1.1537    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    1.2258   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -1.2971    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.5721   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -1.1500   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.7940   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.7651   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.1351    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -0.8490    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -1.6728   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    2.5014   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    0.1779   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    1.7794    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    1.1985    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    1.0168   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    2.1006   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -0.8554    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -2.3843    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.9079   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    1.3209    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -1.3083   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -2.0803   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -0.7366    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -1.4575   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.6085   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -0.0208   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -0.8878    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.6380    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  6  0  0  0
  5 10  1  0  0  0  0
  5 18  1  6  0  0  0
  6  1  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109415

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
8
6
3
9
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
14 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001AB6700000002

>  <PUBCHEM_MMFF94_ENERGY>
54.4069

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.365

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17132113562989838437
10353120 184 17967531272650743789
10465860 71 18041573485055520982
11769659 78 18343016679358337191
12032990 46 18410015450656765547
12251169 10 14764627520975888534
12423570 1 14254239669491733081
12491281 212 13479137865053599807
13024252 1 14996578269273406169
13296908 3 18343301470033833166
13571099 22 18131913749929197149
14115302 16 17022905665751585723
14128692 85 18188495782104119229
14943859 89 16732984206530436061
15219456 202 18342450482594198000
15309172 13 15410894046202694516
15775835 57 16443062772768094431
16945 1 18040713645551066717
17844478 74 18273216386960560480
18175812 5 18343295985640008638
18186145 218 13551186667267124834
200 152 17417804002967687022
20201158 50 18412262830743465927
20279233 1 18341890792378561942
20281407 28 18272936024380554958
20645476 183 16877949347022658275
21028194 46 8358258159127024618
21501502 16 18054514608197404326
23402539 116 18115013148098246206
23559900 14 18334288735441895498
2748010 2 17897724494937038525
296302 2 18272087227305551928
369184 2 16773794766538478136
474 4 15193563568998437114
528886 8 18113892745744215513
7364860 26 18193280925254195045
77492 1 16370719309980767346
81228 2 18266466412074353489

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.31
1.39
1.1
0.86
0.14
0.09
-1.58
-0.51
-0.36
-0.04
0.16
0.08
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
623.458

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
