529352
  -OEChem-10241502213D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.5131   -1.8804   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    1.5015    0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916    0.0891   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.1538    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.5921   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -0.5122   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    1.4758    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.6440   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    2.1291    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.9245    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.1268   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    0.0771   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -1.6731   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    2.0684    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    3.2100    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -2.6436   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -1.9967    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -2.2308    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    0.6699    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -0.5791   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.8032   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -0.4424   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    1.0784   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
529352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.14
11 0.06
12 -0.3
13 0.15
14 0.15
15 0.15
2 -0.62
22 0.15
23 0.15
3 0.09
4 0.34
5 -0.15
6 -0.17
7 -0.15
8 0.42
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 7 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>
2

> <PUBCHEM_CONFORMER_ID>
000813C800000002

> <PUBCHEM_MMFF94_ENERGY>
34.6189

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411699876811276713
12032990 46 18412552023797344079
14128692 85 18339929310858072868
14144814 61 18412827958424440099
14252887 29 18059307529538131686
15375462 189 18334580152476826755
161256 15 18340762736604066432
16945 1 18410287008353490737
18619055 16 18261667078173100526
20201158 50 18408322198238784411
20281407 28 18411982459588888850
20645477 70 18198338662152822463
20711985 365 18120651331813757974
20871998 184 18058161726710238886
20871998 22 18272380745354775494
21501502 16 18266463092401632920
23402539 116 17988635265044510109
23463225 33 18338517439138511870
23552423 10 18263646332405319501
23559900 14 18341044104823324874
2748010 2 18122341543215474037
3312278 4 18408327704386779978
7364860 26 18056478584756522792
8030462 33 18115040601750793638

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.46
1.97
0.66
0.27
0.21
0
-1.95
0.43
0
-0.19
-0.15
-0.03
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.657

> <PUBCHEM_SHAPE_VOLUME>
135.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
