638014
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
    4.2423    0.8166    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -1.1280    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -0.6781    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    0.5744   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    0.0697   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    1.7232    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    1.3564   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.8176   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -2.1769    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.2730   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    2.5827   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.4035    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.0028    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.4558   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -0.4766    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -1.4826    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.8467    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    0.3939   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    2.1232    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    2.5250   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -1.1049   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -2.3085   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -2.5937   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -2.9754    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -2.6547    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -1.7192    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -1.0987   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    3.4242   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    2.4597   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    2.8949    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.2242    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.6891    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -2.0938    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -1.6692   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  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
  9 26  1  0  0  0  0
 10 12  2  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
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638014

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
2
1
5
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.14
13 0.49
14 0.06
2 0.14
27 0.15
31 0.15
5 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0009BC3E00000002

>  <PUBCHEM_MMFF94_ENERGY>
36.1575

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413105039918840056
11132069 177 18412537713187931432
11680986 33 18121778593621099841
12932764 1 17989486359663064298
13024252 1 17822008731292868971
13380535 76 18339923710241993302
14115302 16 17677057961360929591
14144814 61 18408323259427730202
14325111 11 18338235964388602520
15219456 202 18201162053124693718
15669948 3 18413101779901356470
16945 1 18201715167666252045
193761 8 17976824516727573681
20510252 161 18341051821983244601
20528008 55 18342734113581116136
20645476 183 17750538250272474310
20871998 184 18343306972060954351
21029758 11 18341607144581169489
21501502 16 18123474044719412621
21524375 3 18051972519928557625
23402539 116 18272641325637318645
23419403 2 16254678111559235993
23463225 33 18409732841882282036
23557571 272 18343033202851938108
23559900 14 18340201900359578002
2748010 2 18196103144411943389
34934 24 18410284835374287088
43471831 8 18115306653215549875
6333449 129 18342736299714201557
69090 78 18201714029378709943
7364860 26 18052257589772094952
75552 356 18408042930912024728
81228 2 18408885126939064928
8809292 202 18409172078267901834
9709674 26 18411986849547144926

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.9
2.39
0.86
5.86
0.34
-0.07
-0.07
0.04
-0.83
0.02
-0.32
-0.44
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.982

>  <PUBCHEM_SHAPE_VOLUME>
167.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
