122397220
  -OEChem-12282203333D

 22 22  0     0  0  0  0  0  0999 V2000
    2.2380   -0.1934    0.2592 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    0.0273   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -2.0443   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    2.6470   -0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.3440   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    1.0102    1.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.4716    0.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    0.2957   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -0.7502   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    1.6161   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -0.4757    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    1.8906    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.8447    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -3.0526   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -1.2357    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    2.9145    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    1.0595    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -4.0189   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -2.9753   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -3.0564    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    3.4865   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -0.4846   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122397220

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.67
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.28
15 0.15
16 0.15
17 0.15
2 -0.27
21 0.45
22 0.5
3 -0.36
4 -0.53
5 -0.68
6 -0.65
7 -0.65
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
074BA22400000001

> <PUBCHEM_MMFF94_ENERGY>
42.7439

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18339916138256497912
12524768 44 18343580750303270238
14993402 34 18408884023274517877
15001771 113 18120655987684926871
15076042 46 18046623413049475954
15775835 57 18265620887742824408
16945 1 18337105765124518589
193761 8 18050572038741639221
20510252 161 18200880560789084305
20871998 184 18200880676790105031
2334 1 17689718983862526119
23388829 49 17478877746279346789
23402539 116 18272078392921775871
23419403 2 16473950361059051773
23552423 10 17830177157646759693
23559900 14 18200319819524792230
2748010 2 18194132819633004039
369184 2 18340759352064095289
54338 74 18338502136438834247
6338986 31 17767675423498119975
81228 2 18340193198070404387

> <PUBCHEM_SHAPE_MULTIPOLES>
256.75
4.17
2.78
0.83
2.61
1
-0.07
0.21
-0.55
-1.55
0.15
0.3
-0.03
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.311

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$