12255414
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -2.8799    1.6265   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -0.9266    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.0671   -0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4670    0.0987   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -0.5644    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -2.3988   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    1.4331   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.8507   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    1.0760    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -0.8217   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    1.1049    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.1560    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -0.8481   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.2285   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -0.7035    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.4685    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.2102    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -2.6224    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -2.6700   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -3.0466    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    2.2793   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.6116   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.8141    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.5596   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    1.8632    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    0.1781    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  6  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12255414

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
5
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 -0.15
12 -0.15
21 0.06
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.2
4 -0.14
7 0.45
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 4 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00BB00B600000001

>  <PUBCHEM_MMFF94_ENERGY>
30.8061

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18334563625415999141
12423570 1 15478754628126598319
124424 183 18339353055549467222
12716758 59 18335980870145019218
12932764 1 18410864282381533834
13380536 127 17676497193229639740
13538477 17 16515695433031100917
14648413 74 18411974793326038160
15219456 202 18342174475221540328
16945 1 18337110193277966422
17844478 74 18337401555121608506
18380122 1 18126845138685007842
19973954 147 18338793524063329780
20201158 50 18201153244067531398
20645464 45 18413387613947924212
20653085 51 17703226192241993181
20715346 28 18130502024396812104
20871998 184 18261683635667704343
21501502 16 18337670926949219684
21930827 45 18333727992247089445
23402539 116 18266437941273653583
23559900 14 18269274574558996694
25 1 18053662469379596829
2748010 2 18202281437697913228
276578 36 17532935983042070521
3248919 1 17385719227356635230
369184 2 18272086114819292979
5084963 1 18057601160542859322
63268167 104 17561358478931639016
6333449 129 18408879629475494773
69090 78 18341041965644820519
81228 2 18188206619489311537

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.39
1.86
1.12
1.56
0.36
-0.32
-0.3
-0.38
-1.18
0.16
-0.28
0
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
490.069

>  <PUBCHEM_SHAPE_VOLUME>
140.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
