118521
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.4762   -1.9008   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    0.4737    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -0.6280    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.4564   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.7361   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.7273   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.4800   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    0.4627    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    1.6788    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    1.6702    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -2.0294   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.5139   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -0.7141    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    2.6291    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.6074    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -2.8980   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.1910    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -2.0304   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -1.7339   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -0.4229    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    0.0901    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -0.6683   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -1.6747    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118521

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.14
12 0.63
13 0.28
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.45
3 -0.43
4 -0.57
5 -0.14
6 0.08
7 0.09
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 4 acceptor
6 5 6 7 8 9 10 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>
12

>  <PUBCHEM_CONFORMER_ID>
0001CEF900000002

>  <PUBCHEM_MMFF94_ENERGY>
41.6724

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409727361293178312
11132069 177 18412821386955555266
11769659 78 18335133245495984698
12251169 10 18408602530980729442
13024252 1 15213305188215477893
13380535 76 18341329998825887831
14325111 11 18410294752195310700
15775835 57 18336835272347665236
16945 1 18339648832350587725
17804303 29 18270116787021386130
193761 8 17474953125745333361
20510252 161 18129942252360923024
20588541 1 18342178830339347559
20645476 183 17896621641566334798
20871998 184 18202281437239263207
21501502 16 18338237183884832653
22445834 79 18115020797440405234
2334 1 18267022949640958503
23402539 116 18200300049109788109
23402655 69 18124860271996884421
23463225 33 18408322172679749794
23552423 10 18260547878615563188
23559900 14 18272930510655234304
2748010 2 18196648729744209869
369184 2 18334857233696549553
528886 8 18412258437102419155

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
5.17
1.98
0.64
2.55
0.26
0
0.64
-0.47
-0.65
0.09
0.1
-0.02
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.193

>  <PUBCHEM_SHAPE_VOLUME>
138.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
