10815
  -OEChem-05251309513D

 21 21  0     0  0  0  0  0  0999 V2000
    2.7097   -0.6663    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.8869    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    1.4321   -0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    1.7959    0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.0450   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    0.7563    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    1.0624    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -0.5671   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -1.2785   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.5845   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    0.3634   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -0.4719    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    2.0954    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -2.0906   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -2.6196   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970    2.7530    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    1.5802    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.8487   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -1.3734    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    0.3783    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.3168   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10815

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
18 0.45
2 -0.53
3 -0.57
4 -0.9
5 0.09
6 0.1
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00002A3F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.436

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17489864977224004550
13024252 1 14273734040874987647
13380535 76 18268429045130705287
14144814 61 18408321073358032706
14325111 11 18411138026206089100
14897335 6 18268989778886419477
15219456 202 17917155978971789358
15775835 57 18262242122928533072
16945 1 18342462585833065639
20510252 161 18202847642788308161
20645464 45 17561363984805379778
20871998 184 18130508638356707255
21040471 1 18341335496177973477
22445834 79 18187357706102500018
23402539 116 18272639161073995839
23402655 69 18126831717788453829
23463225 33 18408322164132123678
23552423 10 18188489202356717934
23559900 14 18131067088101903626
2748010 2 18197791998504066039
369184 2 18411698824238333895
5084963 1 17967247619787990973
6333449 129 18343298133129061201
7364860 26 18269556207990411708

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.59
1.62
0.64
3.25
0.16
-0.01
-0.23
0.63
-0.78
-0.06
0.11
0.01
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.371

> <PUBCHEM_SHAPE_VOLUME>
127.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$