10197908
  -OEChem-04172420123D

 31 30  0     1  0  0  0  0  0999 V2000
   -2.3655   -0.8063   -1.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.7716    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    3.1997   -0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -0.4378    0.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2018    0.7089   -0.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2221   -0.3019   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    0.4559    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    2.0802    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -0.5901    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -0.2509   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -1.4545    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -0.8316   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.3784   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.7290   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.6175    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    1.2591    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.4670    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.2520    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.1133    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.6384    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.2310    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -1.5257    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    0.6562   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -0.2425   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.1175   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -1.4035   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -2.4272   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -1.4113    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    3.2119   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    4.0759    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.6354   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10197908

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
12 0.66
2 -0.57
29 0.36
3 -0.99
30 0.36
31 0.5
7 0.06
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 9 hydrophobe
3 1 2 12 anion
3 6 10 11 hydrophobe
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
009B9B9400000001

> <PUBCHEM_MMFF94_ENERGY>
19.5189

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.87

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17619344754779945285
12202030 40 17059776585861825622
12423570 1 14073947645279492680
12716758 59 17837773331337761810
13898156 1 17753320972652986472
14128692 85 17631465620645545196
14817 1 15515037945039489696
16945 1 18194700162995239952
18534176 82 17699841822584765796
20361792 2 18343299292643741319
20645477 70 17906157809674427951
20653085 51 15213310702758333454
20711985 344 18196638614906278377
23211744 25 17749958897896737899
23211744 41 17177974408075839481
23419403 2 15085130732366540169
23557571 272 18130225935546681904
5084963 1 17313396582381391046
53812653 217 17976008404084713356
81228 2 18198345056868437609

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.97
2.28
1.4
0.91
2.13
-0.09
-2.58
-0.89
-1.12
0.18
0.44
-0.35
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.425

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$