4933
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.1704    2.2092   -0.1813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -0.8403   -0.1959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.5838   -0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.3021    0.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    0.0484    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    0.1532    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -0.4979   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.1084    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -1.2658    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.4928   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.8540   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -1.5202    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759   -0.4603   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    0.2697    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -0.5330    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.2551    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    2.1323    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -2.1142    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    1.4151   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    1.8396   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    2.2639    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -2.5502    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4933

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
11 0.18
12 -0.15
13 0.18
16 0.37
17 0.15
18 0.15
2 -0.18
22 0.15
3 -0.57
4 -0.55
5 0.12
6 0.06
7 0.57
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 3 acceptor
1 4 donor
6 5 8 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000134500000003

>  <PUBCHEM_MMFF94_ENERGY>
32.3837

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412260632031414240
12032990 46 18409732902397342315
13380535 76 18410012169570913242
14123255 52 18047750404195250365
14325111 11 18410855417183776600
14415576 193 18409733980444436388
15219456 202 18272653398373675574
16945 1 18338786901566429875
17834072 32 18190458251715772933
18186145 218 18198912413552951132
20201158 50 18343302586994491850
20510252 161 18342177743765590513
20645477 56 18335703801884252365
20645477 70 17774726342384968094
21501502 16 18340202990516640034
23402539 116 18339069480376155079
23402655 69 18271800203616067525
23557571 272 18343312465445672676
23559900 14 18199183989194767766
2748010 2 18267869385096001879
474 4 17096374006823898324
5104073 3 18410572855870478378
58051976 378 18340487863081377462
6333449 129 18411978040273340889
69090 78 18272366494685163103
9709674 26 18412268319944045198

>  <PUBCHEM_SHAPE_MULTIPOLES>
260.42
7.76
1.91
0.67
3.82
0.55
-0.01
1.46
-0.73
-0.93
-0.16
0.08
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.567

>  <PUBCHEM_SHAPE_VOLUME>
157.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
