106963
 OpenBabel05082101313D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -2.4595    0.5638    0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -0.6134    0.1935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3876    0.7872    0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8053   -0.5410    0.2359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8818    0.3067    0.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4363    0.5512   -0.6031 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750   -1.2245    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    1.4980   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.5245   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264   -0.6825    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    1.6899   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.4653   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -1.7254   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.7690    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -1.8057    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    1.4164    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    0.3764   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -2.3200    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -0.9095    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    0.9412   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    2.4755   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -1.1266   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -2.5236   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.1777    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.4956    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    2.6149   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.8426   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.7568   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    0.1903   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -2.5333   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -2.0720   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    2.6877    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    2.1099    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.3504    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -2.4061    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -1.6077    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -2.4123   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.0106    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    2.1793   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    1.9106    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  1  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  1  0  0  0
  6 11  1  0  0  0  0
  6 17  1  6  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 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
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106963

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
11 0.09
15 0.09
17 0.1
2 0.09
4 -0.04
6 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
7 1 2 3 4 6 8 11 rings
8 2 3 5 7 9 10 12 13 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>
0001A1D300000004

>  <PUBCHEM_MMFF94_ENERGY>
74.8836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17703527539720782369
10948715 1 18340482365286127816
12423570 1 11275468666126043046
12491281 212 17987541288838216672
12524768 44 18410857624965752461
13024252 1 16951667268327458056
13172582 1 18272357715787444594
13299463 15 18123489197258382358
13898156 1 16805611308741641662
144361 1 18192176951307788060
14817 1 13379377040471973118
15219456 202 18343306967908359750
15557651 10 18267571571731368432
15775835 57 18260261945278319497
16945 1 18261668169089388888
20511035 2 17905284564906415768
22344851 341 18335138687282748626
22802520 49 18337681797369047150
23402539 116 18046615982724801454
23419403 2 16830048865661316614
23559900 14 18048876296124172418
241688 4 18116431629809463825
2748010 2 18272092707657415582
5084963 1 18191024710450908601
528886 8 17989492904823847866
54276843 12 17758160000625644817

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.54
2.07
1.5
0.28
0.07
0.01
0.12
-0.11
0.22
0.21
-0.33
-0.12
0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
703.446

>  <PUBCHEM_SHAPE_VOLUME>
178

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
