90785
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -3.6523    0.8110   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.6076    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0563   -1.7214    0.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3443   -0.9289   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.2500   -0.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6947    0.5937    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.3625   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.1500   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    1.2767    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.2877   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.8675    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716    2.3079    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -3.1542    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.9683    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -1.2492   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    3.0229   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.4385    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   -1.6179    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -1.2952   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -1.7765    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.7756   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -1.6374   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -1.8590   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.5854   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.4078   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    0.7791    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.8582    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    2.8508    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    3.0457   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -3.3712   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -3.8564    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -3.3558    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.2286    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.8978    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.3085    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248   -0.7783   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -1.5154   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -2.1805   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    3.4667   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    2.7407   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    3.7943    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    1.1649    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  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
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90785

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
35
12
25
29
31
18
7
2
28
30
13
9
27
32
34
11
26
10
8
21
24
19
15
14
17
3
16
20
1
23
6
5
33
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
11 -0.28
12 0.14
16 0.14
2 0.14
42 0.4
6 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000162A10000000C

>  <PUBCHEM_MMFF94_ENERGY>
47.1697

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517443449238490
10980938 120 18269554004033651569
11321824 6 17765142878529891055
11578080 2 17631146663822234649
116883 192 17620188733091345142
12400797 292 18342738567467457574
12423570 1 17187858515029612210
12553582 1 18266745679474569794
13140716 1 18195246843707438106
13380535 76 17979632665256611768
13583140 156 16591094588950858048
14181834 199 18261942068107981428
14250199 8 18340209682049287613
14251711 518 18343014484603785718
15001771 113 18339084778495788312
15375462 189 18411985749850621531
16945 1 18408039636629793826
20645477 70 18342734165526860607
21160774 45 17255120567491209579
21524375 3 17834950150560642956
21634736 98 18342747333727674500
21731516 1 18272646809983618127
22112679 90 18122343471972320890
2255824 54 18410290354222652734
22802520 49 18113610175725255725
2334 1 17907016536217147930
23388829 49 18343015571377905736
23402539 116 18342168952305275446
23419403 2 16456217282870365848
23552423 10 18412259566784338869
23557571 272 17984414132278049042
23598291 2 18131073779159732597
238 59 17978771726061169559
25 1 18194409024500524884
257057 1 18049145692845017282
2748010 2 18411414016335353056
34934 24 18341044103963540296
5262128 65 18058752250490915780
6338986 31 18195232335133942410
6992083 37 17838908031353175329
7364860 26 18272367615787528968
74978 22 18413103966150479983
7832392 63 18267591195278954624
81228 2 17907010673481333192

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.2
3.1
1.04
3.32
0.31
0.08
-1.02
1.17
-2.39
-0.32
0.46
-0.18
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
660.128

>  <PUBCHEM_SHAPE_VOLUME>
187.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
