88757
  -OEChem-12282221073D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.3394   -0.0104   -0.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.2017    0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.0027    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -0.0055    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.2149    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.1830   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -0.0179   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.0399   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    1.1929   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -0.8695    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    0.8883    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.8216   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -2.1645    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214    0.8710    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -0.9128    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -0.0268   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -2.1093   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.0887   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    2.1719   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88757

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
8
7
9
1
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
12 0.36
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.41
4 0.17
5 -0.15
6 -0.15
7 0.27
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 2 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00015AB500000002

> <PUBCHEM_MMFF94_ENERGY>
17.6059

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16917066663687424065
12897270 3 18409448094114111557
12932764 1 17561075921760345793
14325111 11 18409449223780187603
20201158 50 18334014973456393083
20645477 70 18338511946535067791
21040471 1 18193562392115120464
21293036 1 18409738373847651702
23402655 69 18410848842253712421
29004967 10 18335991899768657186

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.74
1.23
0.71
4.45
0.01
0.02
-0.03
-0.83
-0.8
0.01
0.12
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.104

> <PUBCHEM_SHAPE_VOLUME>
103.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$