9964606
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -0.5008   -0.4645   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.0184    1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -1.6105   -0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -0.0742    0.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9392    1.2867    0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2798   -1.1709    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    1.1917   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -1.2651   -0.2882 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0350    0.0945   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    2.4078   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -0.4868   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8009   -0.7338    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -2.3300    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.1458   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    2.5409    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -1.5499   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.5658    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -2.1423    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.9815    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    2.1498   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.9836   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -1.5668   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.0303   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.3716    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    3.3535   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    0.4698   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.3917    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.7869    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -2.4190   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -2.0866    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -3.3089    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.2509   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    2.2491   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.9586   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    1.8875    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    3.5512    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    2.4765    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -2.5345   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -1.3303   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.7409   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4  1  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  6  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9964606

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.28
12 0.28
16 0.28
2 -0.56
3 -0.68
4 0.56
40 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 10 14 15 hydrophobe
5 1 2 4 11 12 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00980C3E0000000B

>  <PUBCHEM_MMFF94_ENERGY>
56.1142

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.571

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762612197999975213
10702982 57 17538280635897147740
11206711 2 18187658951018986750
11322862 65 17623302571501337599
11578080 2 17917130754602707609
116883 192 18269835315917584967
12138202 97 17760365492128350998
12202030 40 16700911383834520798
12326174 3 17901645370207056305
12423570 1 14859158892193737088
12715332 25 17907578030050230713
13024252 1 16228328070317169680
13083527 12 18266998683724790770
14617773 55 18339657650045326392
14713566 1 17904751181608093232
14817 1 14567589780270237857
15001771 113 18411980239111999620
15906896 17 18048610213418051409
16945 1 18195256734858897400
20361792 2 18343579668050951215
20525323 117 18337116661783466424
20645476 183 16378933590001985654
20708731 107 18048312542309512991
20871998 184 17980212893504483096
21296965 67 18413102866243200231
21501502 16 18336837368739955676
21524375 3 17396708583893782472
22112679 90 17701566058480069785
22802520 49 17968094265406346493
2334 1 18262248716209533172
23388829 49 18340779229325734916
23419403 2 17396360300953964232
23526113 38 17677044771590138651
23557571 272 18196626580428968850
23559900 14 17694493760001045746
2748010 2 18263651654381333252
3060560 45 17977652440177090023
5255222 1 16030734191566068272
6338986 31 18413383241787586238
69090 78 17905049153485707064
7364860 26 17910666889215019279
81228 2 18263082128252850336

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.56
2.8
1.26
0.76
1.08
0.12
-3.84
-0.98
-0.63
-0.25
-0.55
0.18
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.324

>  <PUBCHEM_SHAPE_VOLUME>
180.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
