24310
 OpenBabel05082101303D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.6555    1.3155   -0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -2.3312    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    0.0841    1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491   -1.2633   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    1.1431    0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.7495   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -1.0469   -0.3163 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0410    0.0344    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3841   -0.7316    0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5832    0.7781    0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7468    1.5540   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -0.2858   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.1188   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.2450    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    1.0560    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    1.3075   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.6315   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.3412   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -1.2216   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -2.2764    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.2929    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -1.0188   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    2.1035    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    1.5832   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8  3  1  1  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24310

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.28
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00005EF600000003

>  <PUBCHEM_MMFF94_ENERGY>
40.3492

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.975

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12819297800452592091
13024252 1 14851598925245591852
14325111 11 18412267233364272300
14993402 34 18334574693515052884
15775835 57 18341336608416267112
16945 1 18196091045045971660
21040471 1 18268424633903958097
23235685 24 18410855421695294537
23552423 10 18335140830492859414
241688 4 18339641238932798001
2748010 2 18337392772019210581
369184 2 8358259224405534148
5084963 1 18130792320861912875
528886 8 18409169900218134352

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.61
1.76
0.86
0.77
0.53
-0.18
-0.81
0.13
-0.4
0.2
0.08
-0.03
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.126

>  <PUBCHEM_SHAPE_VOLUME>
121.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
