85755
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -2.4618   -0.9168   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    0.0407    0.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7587    0.3245   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.9322   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    1.3452    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.2599   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -0.0576    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    1.1184    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.0103   -1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    1.1754    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.2504    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -1.5975    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.4050    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -0.4983   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -1.8701   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    1.9129    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.9974   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -1.7388   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.9907    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.9685    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    1.1232   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    2.0143   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.4100   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    1.1018    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    2.2344    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    0.9005    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -1.0493    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.6562    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -0.5235   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -1.0398    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -2.0070    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.4739    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85755

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
11 0.14
12 0.28
20 0.15
3 0.28
5 0.14
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00014EFB00000004

>  <PUBCHEM_MMFF94_ENERGY>
34.4021

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411415141754006282
11471102 22 18272100430066766050
12032990 46 18343309158653124934
12138202 97 17750214942488127215
12251169 10 18411992351125405521
12382932 28 18272376317259129296
12423570 1 12724197324646207213
124424 183 18262786381426829790
12696612 119 18341905124684383156
12716758 59 17968933068139690347
12932764 1 17676487220431590432
13024252 1 15068341198811784821
13214271 11 18202563960456830724
13380535 76 18271246010995383007
14325111 11 18344145903996985384
15775835 57 17894628106678489659
16945 1 18336544898314664404
17844478 74 18335143132410297905
18534176 82 18041267807974955549
19026448 5 16805318882283991806
200 152 17988911306454808511
20201158 50 18411134723202262603
20645464 45 18337957792209938063
20715346 28 18339629148800508192
21061003 4 18272939357317322928
21501502 16 18262811777215146585
23402539 116 18041825247823004933
23402655 69 17986659382277573381
25 1 18050835629443186461
2748010 2 18200318714752754942
3248919 1 18342171146505789424
369184 2 18113897135053072953
5084963 1 18260826050593754556
528886 8 18201715107236029696
57812782 119 18261103106270592266
8809292 202 18333736831395526794

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.16
1.57
1.06
3.19
0.16
0.2
0.53
-0.73
-0.6
-0.16
-0.67
-0.1
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.492

>  <PUBCHEM_SHAPE_VOLUME>
144.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
