4737
 OpenBabel05082101303D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -1.2592   -0.2329    2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.5811   -2.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -3.2476   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.6907    0.9449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -1.2838   -1.3652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    0.5629    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    1.3447    0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7481    0.4388    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    1.5280    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.4738    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -0.0295   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    2.4491   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.1830    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    0.7819    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -2.1437   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.2323    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.8218    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -0.0312   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -0.3421    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    2.2671   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    2.0851    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    3.1122   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957    3.1216   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    2.0640   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.6962    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    1.9423   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.2134   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    0.0952    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    1.4982    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.3524    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -1.6456   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -0.5301    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -0.2736   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.7835    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4737

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
9
8
3
7
11
15
14
13
12
6
10
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
11 0.57
15 0.69
2 -0.57
3 -0.57
30 0.37
31 0.37
4 -0.49
5 -0.49
6 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 10 11 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000128100000002

>  <PUBCHEM_MMFF94_ENERGY>
45.9085

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18202275931280853173
11315181 36 16559033818655659880
12423570 1 15731014713525430893
12592029 89 18271246014921312834
13024252 1 15647317676326360912
14817 1 13898211078319516178
15001771 113 17546157966832187374
15219459 28 18115891692290931755
15881359 60 17415858030553167183
16945 1 17894909672050142505
20511035 2 17607549099811569561
23419403 2 17829635884224554179
2748010 2 18266198191614222086
3250762 1 17616252481453630204
4175511 318 17676203572496911708
4175511 376 16379684551673691831
5845 1 13284232966484098213
68250623 7 17838060295214520785
81539 233 18337671897786038365

>  <PUBCHEM_SHAPE_MULTIPOLES>
301.7
4.05
2.54
1.57
3.99
1.65
0
-1.78
-0.85
0.2
0.56
-0.87
0.16
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
614.746

>  <PUBCHEM_SHAPE_VOLUME>
173

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
