90978
 OpenBabel05082101313D

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.9408    2.7385   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -0.6118   -0.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4378    0.4965    0.5139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5411   -1.5764   -0.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8650   -0.1238    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -1.8630    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -0.3221    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -0.8325   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -1.5897   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.2169    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    1.8418   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.6083   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -0.1818    1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    2.0501   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -0.9402   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -0.9109    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.6341    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -2.3110    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -2.7997    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.8728    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.0988   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.4604   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -2.6212   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -1.1482   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    1.5636    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    1.4399    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983    1.5446   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.8605   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -0.0079   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -0.7237    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.8271    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.6851    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    3.1113   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    1.7969   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -0.4677   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -2.0169   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.8081   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -0.5423    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.6354    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -2.0052    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90978

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
3
4
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
14 0.06
3 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 5 12 13 hydrophobe
3 7 15 16 hydrophobe
6 2 3 7 10 11 14 rings
7 2 3 4 5 6 8 9 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>
2

>  <PUBCHEM_CONFORMER_ID>
0001636200000003

>  <PUBCHEM_MMFF94_ENERGY>
79.5343

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.422

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18200028430650238518
12423570 1 16548851004118535807
12491281 212 16845027769789721962
12524768 44 18055356829724761629
12696612 119 18411429414014713865
13024252 1 17316443307495279282
13140716 1 17978512258164346938
13172582 1 18341049726102039776
13898156 1 17098643174946842270
144361 1 18202008724032531938
14787075 74 16955934584618660386
15557651 10 17988926678010937258
15881359 60 17982133937865714773
16945 1 18339080500718839418
19010151 120 18198043962876634035
20511035 2 17838316507182682950
20525323 117 18411974733095710553
21501502 16 18268991981724522983
22802520 49 17981631276384168702
2334 1 18410576141251511451
23388829 49 18199174260645163701
23419403 2 13135131085196465916
23493267 7 18115036199208731880
23559900 14 16254193849813389390
241688 4 18196382411327070915
2748010 2 18268994180753014447
430814 3 17404326464280777785
5084963 1 18059858419107107435
81228 2 18119532037857065913

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.68
2.29
1.44
0.48
1.13
-0.16
-0.24
-0.66
0.03
0.43
-0.21
-0.52
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
693.956

>  <PUBCHEM_SHAPE_VOLUME>
184.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
