2214
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.2328   -1.3134    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.4009    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -1.4082    0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.0831    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -0.4019    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.8404    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    1.4452   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    0.9601    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    1.8837   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.3737    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    0.4120   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -1.8474   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -1.9049    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    2.1871   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    2.9479   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    0.8861   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    1.1645   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.2776   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -1.0507   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.3840   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -2.5511   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    2.3705    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  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
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2214

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.06
12 0.28
13 0.15
14 0.15
15 0.15
2 -0.53
22 0.45
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
000008A600000004

>  <PUBCHEM_MMFF94_ENERGY>
42.0209

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18118123563129159973
12138202 78 18412261722884438236
12932764 1 17346595326596201121
13296908 3 18335140903691731387
13380535 76 18265327490158504450
13571099 22 18413384333020269061
14128692 85 18339371747094113236
14325111 11 18336261336047092897
14617773 55 17917440769679122449
15219456 202 18335420192466570403
161256 15 18411419488519450532
16945 1 18270399528380595745
17990270 104 18336263543533630635
18186145 218 18114736037145944405
20201158 50 18335696174048221243
20645477 70 18341324544396809255
20871998 22 18270403780730573574
21501502 16 18269840830508237376
23402655 69 18339060654640413741
23552423 10 18260270728491552032
23559900 14 17692810390434675054
241688 4 18264773160056961216
2748010 2 18408881832561660885
63268167 104 18412546543651176697
7364860 26 18272650168990857024
81228 2 17979074886122003320

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.89
1.95
0.75
1.83
0.22
0.08
-1.54
0.79
-1.09
0.07
0.07
-0.15
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.136

>  <PUBCHEM_SHAPE_VOLUME>
132.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
