6951704
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.7721   -0.2713    0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    0.5081   -1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.2402    0.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5138   -0.5598    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -2.0619   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.3159    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.1670   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    0.3205    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200    0.4696   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    0.7133   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.6626   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.9421    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.9139    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -1.5721   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -2.9000   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -2.4925   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.6148    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -0.3484   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    0.5106    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.7704   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    1.2077   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    1.7759    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    2.3184    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    2.6890   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6951704

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.66
12 0.06
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.42
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006A131800000006

>  <PUBCHEM_MMFF94_ENERGY>
37.9747

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16732994123852528681
11031198 65 18411991242786427109
12326174 3 18264201409763185394
12696612 119 17095246938089559804
12897270 3 15051447275275229480
12932764 1 17749959847459284059
15775835 57 18339353171112962948
16945 1 18271247127291351563
17357990 137 17345485798798645097
20645464 45 17821727208812899475
20645476 183 17489303058284196423
20653085 51 17560253512352687585
20711985 344 16753815261752022162
21028194 46 18335420213762065432
21524375 3 18265890440138156616
21947302 44 18114736045234848745
230 275 17748822990605364637
23552423 10 16343706478455876935
25610 171 16877666751323012805
2748010 2 17386008317379044039
305870 269 18341887520003593312
369184 2 14418127452637349997
5084963 1 18041003989603582226
8030462 33 17203037509247964899
81228 2 17472423621968151482

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.11
1.61
1.34
0.85
0.2
-0.11
-1.81
0.02
-1.43
0.02
0.43
-0.02
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.729

>  <PUBCHEM_SHAPE_VOLUME>
134.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
