113514
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.1864   -0.7625   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    0.9807   -0.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6882    0.3681    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -0.8896    0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7384    0.5694   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.4143   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    2.5143    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -2.1807    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    0.5847    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -0.2699   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    0.0700    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -0.7844   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -0.6144   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.1651    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    1.0500    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.9446    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    0.6183   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.1948   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    2.9592    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    2.9324   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    2.8527    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -3.0385    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -2.3138    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -2.2072    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    1.1162    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.4390   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    0.2026    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.3191   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.0155   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  1  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
113514

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
8
6
4
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 0.14
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 0.28
5 0.28
6 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 3 4 5 rings
6 6 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001BB6A00000003

>  <PUBCHEM_MMFF94_ENERGY>
43.5339

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15913042170802632331
12202030 40 17313391161979689731
12326174 3 18337669831859250620
12423570 1 14862372090662238552
12897270 3 14779275214849419971
12932764 1 18410299142126608461
14817 1 13997658447919849048
16945 1 18334574680730416489
20201158 50 17458340806066149875
20361792 2 18411133602263050462
20559304 39 17560524022604815729
20645477 70 18270114755576059311
20653091 64 18200590418515252128
21524375 3 17551225602913923032
22445834 79 18273211976251031523
22802520 49 16733260149594453565
23236772 104 17916578894206903400
23419403 2 15874687816407074824
23552423 10 18200029689339484805
369184 2 14405182855083234047
5084963 1 16773254932378618813
7364860 26 17417253276496893624
74978 22 18341331171441279661
81228 2 17756125813989030888

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.12
1.81
1.35
2.16
0.28
0.12
-1.34
-0.11
-1.22
-0.3
0.13
-0.11
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.251

>  <PUBCHEM_SHAPE_VOLUME>
150.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
