88792
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.1310   -1.1958   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -0.2847    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    0.3132    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    2.3752    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    2.3753   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.1218   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.9570    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    0.5741   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -0.5050   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.0359    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -1.8100   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -2.5601    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    1.0741    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    3.2125    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    2.8097    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    1.7816    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    2.8102   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    3.2123   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    1.7817   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    2.0388   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.6012    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    0.6011   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    1.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -3.0756    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.6539   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -2.5626    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -3.0794   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -3.0791    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.5977    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    1.0621    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    1.5972   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88792

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.28
14 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00015AD800000003

>  <PUBCHEM_MMFF94_ENERGY>
73.6767

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267864063314868164
10967382 1 18410855447296078887
11680986 33 18409735079296941003
13132413 78 18125162623891371749
13380535 21 18264220260416540083
13380535 76 18265046014944618219
14648413 74 18335144227780192731
14817 1 9319445086858142688
15490181 7 17911800493961043894
15490181 8 17972880542416595514
15775835 57 18197505223368965209
15852999 172 17687701289789091591
16945 1 16825307225691903364
18410436 195 18199181789469561000
193761 8 18338797952132582727
20510252 161 17835793102422851618
20511035 2 18341049721849614695
20588541 1 18409165528294848384
21029758 11 18198053686218225634
21029758 27 18190474756878971638
21040471 1 17834396005005283364
21130352 189 18263359205272661879
21160774 45 17111852565946257564
21501502 16 18338513157262047463
21524375 3 18268712890839815935
2334 1 18338798914146669616
23402539 116 17982437205406791431
23419403 2 17554287403678985904
23552423 10 18264490770072842239
2748010 2 18263914441375239852
305870 269 18196362839335384272
3071541 12 18411141341846969132
3071541 158 18262802860846995245
5084963 1 17694517230973126472
5255222 1 18338509854194625173
53812653 166 18341611580923443440
53812653 8 17253155735817173404
63268167 104 18412831278449860833
7364860 26 18342738541613348474
81228 2 17690575082403304314

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.35
3.03
0.84
3.4
0.36
0
-0.2
0
-1.9
0
-0.25
-0.56
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
569.328

>  <PUBCHEM_SHAPE_VOLUME>
160.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
