9815360
  -OEChem-04262407433D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.6935   -1.7820   -0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -1.1641    1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -0.5511   -1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -0.7672    1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    1.1291    1.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.9103   -0.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.4953   -0.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0361    0.5182   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    0.8899   -0.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8276    1.4419    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -0.8950    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -0.2252   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    1.3103   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.4230   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    1.7829   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    2.4917    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    1.3073    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    1.8927    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.3406   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    1.8691   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -2.6841   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -1.2855   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
9815360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.27
11 0.66
12 0.66
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.99
7 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
0095C54000000001

> <PUBCHEM_MMFF94_ENERGY>
19.2026

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.929

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11967828436676065905
12897270 3 17241335809888270694
13024252 1 14490774337362568772
14128692 85 18263658418575010068
15310529 11 17023196989125027932
16945 1 18341041905024836749
20711983 138 18129104424806278430
21922407 69 14261349193191347982
23552423 10 18042125525570457556
29004967 10 17846774139596880736
369184 2 14404894769729913621
528886 8 17240478087486189056

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
3.28
1.5
1.3
1.51
0.18
-0.08
0.89
0.47
-0.64
-0.17
-0.02
0.04
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.243

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$