12777
 OpenBabel05082101303D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.0220   -0.5545   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -2.1969   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.8400   -0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8561    1.7056   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.0786    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    1.3467    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -0.1094    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    0.2018    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -1.0374   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.2745    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    1.0550   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    1.5361   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    2.7712   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    0.8708    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    2.1320    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    1.5885    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.9826    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.4786    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -0.1964    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.3995    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.4600   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -1.5359    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.6337   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.8498    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12777

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
17
2
14
11
13
16
9
12
5
8
7
4
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 1 3 4 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000031E90000000F

>  <PUBCHEM_MMFF94_ENERGY>
18.9338

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 15430034310043203864
16945 1 18411983580591320192
18185500 45 17835242624568699639
20645464 45 18130217152201145226
20653085 51 14333407831006731416
20871998 184 18409737239665094423
21040471 1 18268724830458664677
23552423 10 18117844514967259324
241688 4 18263638622880871208
2748010 2 18049164362809331756
29004967 10 17679296635659482736
369184 2 15769478864243527392
5084963 1 17986938666155843721
54338 74 18263635328704284435

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.04
1.96
0.9
1.8
0.6
-0.02
0.13
-0.71
-0.66
0.21
-0.17
-0.11
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
379.415

>  <PUBCHEM_SHAPE_VOLUME>
115.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
