196435
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -3.1914   -0.6716    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    0.8071   -0.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9402   -0.4930   -0.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3899    0.6994   -0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0014   -0.5824    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.6440   -0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7714    2.0794   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.7843   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -1.8372   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.8031    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    1.8898    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.9602    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    1.0449   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.4242    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -1.1969    1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -1.4988   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.4523   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.4521   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -0.7308   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    2.8958   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.4377   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -2.6756   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -1.8697   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -2.7587   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -1.9119    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    1.0983   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.7552    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    2.8314    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    1.6654    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    2.0143    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    0.3897    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.2247   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    1.9690   -2.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    1.1432   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.0807    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    1.1794    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -2.2265    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -1.2386    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.6223    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -1.1358   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.5302    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -2.5292   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  6  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  6  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
196435

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
19
25
11
2
10
14
12
21
17
13
26
18
6
5
4
24
15
1
20
8
23
7
9
16

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 5 15 16 hydrophobe
5 1 4 6 12 14 rings
6 2 3 4 6 8 9 rings
6 2 3 5 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0002FF5300000013

>  <PUBCHEM_MMFF94_ENERGY>
67.9493

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.533

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18060140993611146898
10948715 1 17631456824621348312
11086676 242 18262808354226217944
11132069 177 18190444147248309936
12011746 2 18270402663738084711
12202030 40 16081634621857984442
12251169 10 18343581854120466802
12423570 1 17754428451255276933
12491281 212 18127983094549226304
12696612 119 18343588438278860200
12716301 132 17904752285440867314
12808571 1 17775001310422544366
13027679 85 17404017020598731438
13172582 1 18410577258059124455
13571099 52 13398630502681324801
144361 1 17615644799341454814
14787075 74 16541846543803173253
14817 1 17194610022871731636
15076042 46 17988922292511633512
15375462 478 17489582342442548169
15775835 57 18269000941005392033
15881359 60 17980438430774467655
16945 1 18265327489899989620
20511035 2 18192450755557609423
21330990 113 17769115457434207390
21947302 44 11887675112811145872
22344851 12 18262257567767910822
22445834 79 18340204197354854147
23236772 104 18123744524263029211
25 1 11383843691743546906
2748010 2 18192971773914053620
430814 3 17985262125925233248
576247 118 16732988617324887485
5845 1 12672774604333853812
63268167 104 18335975467160479016
81228 2 16734645521260842821

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.06
2.1
1.66
0.65
0.09
0.42
-0.79
-1.7
-0.68
0.11
0.2
0.32
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
672.655

>  <PUBCHEM_SHAPE_VOLUME>
184.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
