8635
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.0468    0.2386    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    0.1357   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -2.2413   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    0.1974   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.9870    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    1.4255   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.9431    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    1.4692    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.2850    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.1857   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.2343    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.3555   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.8584    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    2.4254    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    0.3192    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -2.3009   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -3.0894    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    1.1097    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.6884    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    0.2805    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8635

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.57
3 -0.9
4 0.09
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000021BB00000004

>  <PUBCHEM_MMFF94_ENERGY>
44.3259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341332275026478049
12423570 1 15661605670994570591
12716758 59 18342466906385516574
13024252 1 14129331871621645509
14325111 11 18411697651833691936
15219456 202 17846783988141415908
15310529 11 16588310535246080421
15775835 57 18410290281150115280
16945 1 18409739456279682309
20645464 45 18060419122882186784
20871998 184 18199750425896794534
21040471 1 18337962181661239917
23211744 41 17988920059128620052
23402539 116 18200857570039697135
23552423 10 18115881693528048871
2748010 2 18048046168632987373
29004967 10 16558756714752694465
369184 2 18201431484728159233
5084963 1 18201176368007961693
7364860 26 17912081646905144575

>  <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.31
1.58
0.87
2.36
0.52
0.15
-0.74
-0.95
-0.81
0
0.56
-0.06
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.503

>  <PUBCHEM_SHAPE_VOLUME>
120.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
