112162
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -2.6585    2.0820   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    0.2528   -0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2731    0.6650    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -0.7854    0.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0889   -0.4931    0.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9592   -1.1255    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.8597   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -1.6019   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.3727    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5422    1.2251   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    1.6971    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.0520   -0.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0407   -0.4393    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    0.0786   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -1.4115    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.7087   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.0608   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.9452    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -1.3087   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -2.2074    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   -0.7104    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.4415   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -1.5259   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.6481   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -1.5950   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.1722    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.5953   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    2.1992   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    1.3662    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    2.0200    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.5872    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.3357    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.5620   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    0.2587    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -0.9868    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -0.6202   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    0.6276   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310   -1.8869    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -2.2184    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.4484   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -0.0307   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    2.5146   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  1  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  6  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112162

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
16
22
3
15
23
2
18
19
4
9
8
21
10
14
11
20
5
7
6
12
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
12 0.28
42 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 10 11 hydrophobe
6 9 12 13 14 15 16 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001B62200000010

>  <PUBCHEM_MMFF94_ENERGY>
63.5216

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18271530908865921202
12932764 1 18261121729159123603
13221675 6 14117524259137347987
13296908 3 18335421270461358583
13693222 7 17385729045461917949
13705890 14 18060419084512499678
13764800 53 17895205376396014057
14144814 61 14261635014891473959
15375462 6 18412543227698962814
15775835 57 18407762551199421411
15852999 172 17241025674547522667
16945 1 18200588215455427280
18186145 218 18115015300093217349
19422 9 14907909339446488637
19786989 88 17845653780013123208
19868273 293 16153704298002964383
200 152 17918269870271157487
20525323 117 18040719181848216473
20645477 70 18272366443287980839
21501502 16 18335698304188697193
21524375 3 17841988086088747368
21730867 7 18201441414850861598
22802520 49 18263654973752782071
230 275 18040152937522990720
23402539 116 18042678580098661350
23419403 2 15375388977538320786
23557571 272 18115029739667927299
23559900 14 18041266712842833850
2748010 2 18114186336538792546
296302 2 17677044754262375005
57812782 119 18409440388673932514
74978 22 18263364689819259307
8030462 33 17894635824798166803
81228 2 17968386718778245809

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.85
1.71
1.42
1.77
0.37
0.04
0.04
0.81
-0.27
-0.13
0.02
-0.15
0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
680.083

>  <PUBCHEM_SHAPE_VOLUME>
187.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
