10857465
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
   -3.2816    0.5066   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.7072    0.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9549    0.4759   -0.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2975   -0.5897   -0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0149    0.7422   -0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4925    0.4831   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.8550   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -2.0647   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    1.8486   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.5915    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -0.9594    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -2.0044   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -0.6849    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -0.8933   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    1.1519    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    1.0993   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.3326    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.2748   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.6898   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    2.6140   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    2.1814    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -2.4590   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -2.8217    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    2.8283   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    1.7102   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.7362    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -2.5769   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -1.2236    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -1.0238   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -2.9934   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -1.7902   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -1.0783    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.3190    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.3091    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -1.3005   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -0.9773    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    1.9375    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.3288    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    1.5522    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.1296   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    1.1209   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.5219   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    1.0025    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    1.2660    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    2.3927    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  6  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  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 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  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
 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
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10857465

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
14 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 6 16 17 hydrophobe
5 1 4 5 10 14 rings
6 2 3 4 5 7 9 rings
6 2 3 6 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00A5ABF900000001

>  <PUBCHEM_MMFF94_ENERGY>
80.1816

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411693257992561765
10863032 1 18272652333226898359
10967382 1 18337952414699965023
11132069 177 18335412491331966720
12423570 1 11424086319931549082
12491281 212 18342189833702805297
12524768 44 18336549300518953727
13140716 1 18338801108801404051
13172582 1 18261947561212767272
13380535 21 18340783554109739255
14178342 30 18413386553133323985
14614273 12 18336533963259389677
15309172 13 18335712683902597992
15536298 74 18343018878455244390
15775835 57 18341060644030420136
16945 1 18339646757923614169
18186145 218 17918000507065239944
200 152 18060125540651131839
20525323 117 18413386540464647539
21267235 1 18410301289357425687
21501502 16 18340774736568254318
21524375 3 18338796818772562218
21947302 44 18334296474445636946
22721475 48 18267028258494947030
22802520 49 18341336599794937331
2334 1 18410014350944703774
23388829 49 18197774608044178543
23402539 116 18267005327617288782
23419403 2 15454146509883162729
23463225 33 18334855004798336158
23559900 14 18409159983845575102
2748010 2 18409452487591660687
3286 77 18131908256813763984
528886 8 18411132558601957986
63268167 104 18407762538388476457
7364860 26 18272646801689147590
7832392 63 18127415540243462881

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.39
2.18
1.22
0.6
0.26
0.44
-0.08
-0.71
-0.37
-0.21
-0.17
-0.23
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
717.762

>  <PUBCHEM_SHAPE_VOLUME>
197.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
