1201528
 OpenBabel05082101313D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -3.4000    0.4507   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.4778   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -1.0486    0.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1995    0.5679    0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9571   -0.5818    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.8164   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.0985    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    0.8706   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    1.2023    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.0585   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    0.8375    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -1.5633    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    1.5072    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -0.2816    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -1.2821    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -2.8130   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -1.9479   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    0.5997   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.4174   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    1.9556   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    2.2882    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    1.0032    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    0.9280   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -1.4837   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    1.7758    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1201528

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.29
11 0.5
24 0.15
25 0.06
4 0.12
6 0.14
7 -0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
7 2 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0012557800000002

>  <PUBCHEM_MMFF94_ENERGY>
37.3259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17702672214443377812
12326174 3 17968376719477338674
12423570 1 16751034631320464502
12716758 59 18058736947664773388
13024252 1 17318727251007646912
137420 1 13083492715040260610
14128692 85 17556032289661068823
15775835 57 18408886273563398973
16945 1 18267584611278511258
19837323 101 18125453139583979118
20653085 51 18192167094642972700
21040471 1 18202555198560114115
23552423 10 18056484941698121107
241688 4 17045715846155379411
29004967 10 16588296159895562584
369184 2 17913497010907546064
4369600 1 17418095412056151449
5084963 1 18113629975112793017
528886 8 18342455954387573904
68250623 7 17969235592814812242

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.31
1.49
1.23
2.18
0.49
-0.08
-1.5
0.03
-0.27
-0.22
-0.46
-0.05
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.734

>  <PUBCHEM_SHAPE_VOLUME>
126

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
