640199
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.7153    1.5501   -0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.3062    0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2227   -0.8053   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.1044    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -0.5466   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    1.2070    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -1.1868    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    1.0186   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -1.3752   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -0.2725   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.3964    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -1.7715    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.9067   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    0.3607   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -1.3831   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.4375    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    2.2243    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -2.0749    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.8769   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -2.3802   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    1.4544   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -0.4192   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  1  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
640199

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
7
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.42
20 0.15
21 0.4
22 0.15
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009C4C700000005

>  <PUBCHEM_MMFF94_ENERGY>
24.6523

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18268171815407853004
11062470 55 15195562381646369555
12032990 46 18336832000025794859
12716758 59 18410848876191275595
12897270 3 18409165540836917463
12932764 1 17385432224435274265
13024252 1 15936696999474727339
14128692 85 18411983589334079620
14325111 11 18410855451612223176
15775835 57 18040998371548923637
16945 1 18337104584050632323
19973954 147 18337955691760154593
20201158 50 18272370845481668350
20653085 51 18113058233646374269
20871998 184 18202284744601639887
21040471 1 18338791217897701601
23402539 116 18059564759888485437
23463225 33 18191301581460541978
23552423 10 18261391203823155226
23559900 14 18271240509743903938
2748010 2 18265891535191312607
29004967 10 16128658552339708867
369184 2 14692568797414315727
5084963 1 18342737412136994713
7364860 26 18270399541703574912

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.91
1.49
0.64
2.93
0.11
0.01
-0.7
-0.36
-0.34
-0.05
0.01
-0.01
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.704

>  <PUBCHEM_SHAPE_VOLUME>
117.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
