5372813
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5972    1.1802    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.2966    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    0.5087    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -0.4228   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    1.3544   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.9644    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    1.1514   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -1.1674    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -0.1095   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -1.8612   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.0340   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.5303    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    2.3438   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -1.8008    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    1.9751   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -2.1430    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -2.0138   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -2.2440   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -2.4815    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -0.2664   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.7348   -0.2346 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  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5372813

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.14
11 0.5
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.03
20 0.15
21 0.06
3 -0.18
4 -0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
6 2 5 6 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051FB8D00000006

>  <PUBCHEM_MMFF94_ENERGY>
33.862

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571751916540092
107287 299 17917997174350128742
11062470 55 18410012151900089297
12897270 3 18411984650180419774
12932764 1 17749956527048383984
13024252 1 16153428355165501617
13380535 76 18409445886395783610
14144814 61 18335984190075572449
14325111 11 18409729521614196717
15219456 202 18340489975883585462
15310529 11 18130501951076367711
15775835 57 17988924487234809527
16945 1 18335993033655834423
18186145 218 18267587892538579925
20201158 50 18412262826453584915
20279233 1 18410857642066643159
20528008 55 18410849971281393757
20645477 56 18187927218903287981
20645477 70 18129095628634265407
20871998 184 18341337807060731167
21501502 16 18340486642962525035
23402539 116 18188197801621084455
23402655 69 18270104722674718285
23552423 10 18187652353606679115
23559900 14 18339356358595764602
2748010 2 18337116648534827511
3248919 1 18200868461733887648
369184 2 18342459201498920147
6333449 129 18409727365725184989
7364860 26 18267300924684124802

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.68
1.58
0.67
1.97
0.27
0.01
-0.86
-0.04
0.05
0.1
-0.02
0.05
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.826

>  <PUBCHEM_SHAPE_VOLUME>
126.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
