11363
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.4847   -1.6638   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    1.4701   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.2481   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    1.0794   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.2550    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.5826   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    1.4000   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -0.9345    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    0.3931    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.3921    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -0.0506    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    1.8970   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -2.2942    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    2.4330   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -1.7184    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    0.6425    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -0.3119    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.9081    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.7670    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11363

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
5
9
11
12
7
2
6
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.51
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 0.48
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00002C6300000003

>  <PUBCHEM_MMFF94_ENERGY>
28.6836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410854403856338033
12251169 10 18261104188644510120
12524768 44 18408612448102426919
12696612 119 18333452049415193852
12897270 3 18412552032418816869
12932764 1 17240766168111993109
13380535 76 18412258428523332791
14325111 11 18410012139031187049
14390081 3 17988923362090417505
15219456 202 18272090448441398630
15310529 11 12751245821489651749
16945 1 18341336673072826677
19973954 147 18339931411139278597
20201158 50 18413106143398095147
20645464 45 18343018852722422267
20871998 184 18198912589868559255
21028194 46 18272366481900104824
22445834 79 17676756583426525074
230 275 18272088271124893196
23402539 116 18338498816687759423
23463225 33 18334010609911986600
23552423 10 18334301933169689695
2748010 2 18267029358048669007
3248919 1 18411980247854811093
369184 2 17458058287670543497
5084963 1 18271251503884079699
7364860 26 18057322790838579398

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.73
1.54
0.81
0.69
0.01
0.1
0.46
1.08
-0.2
-0.22
0.41
-0.06
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.315

>  <PUBCHEM_SHAPE_VOLUME>
121.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
