594110
  -OEChem-12282221443D

 22 23  0     0  0  0  0  0  0999 V2000
    1.4609   -1.0477   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.6005    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    0.6997    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.6652    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.0704    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.0971    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    1.6565    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -0.1039   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -1.2159    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    0.4545   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.5971   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    2.1222    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    2.7191    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    1.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -2.0361    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    0.6406    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    1.3522   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465   -0.3480   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.6916   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.2437   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.2435    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
594110

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 0.14
12 0.14
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
4 0.62
5 -0.15
6 -0.14
7 -0.15
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 7 8 9 rings
6 2 3 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
000910BE00000001

> <PUBCHEM_MMFF94_ENERGY>
34.868

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409164407192424304
10608611 8 18338512040433471865
11132069 177 18412819196691039280
11471102 20 18410569587363584941
12032990 46 18410581673185329874
12932764 1 17023452131583296329
13380535 76 18412263926223961447
13690532 89 18410009905653428906
14325111 11 18410293657147500705
14911166 2 18410575063193524004
14993402 34 18410575063193536828
15775835 57 18334298681705165437
16945 1 18410856546760201413
17844478 74 17895199904660309293
18511873 20 18411136939405121017
193761 8 17906453581768214692
20201158 50 18413390916841292814
20588541 1 18410859828157563070
20645476 183 17823999998190140166
21501502 16 18266740370847103373
23402539 116 18059564763951370093
23402655 69 18268413652427333573
23463225 33 18408322159942586442
23552423 10 18116995687653353396
23559900 14 18342179982139773316
2748010 2 18194683889195168532
369184 2 18272088344002193713
5084963 1 18343863324765299833
528886 8 18411414012066759675
53812653 166 18412821386981981040
63268167 104 18411423946326303809
69090 78 18272926137698149071
7364860 26 18270682112007748264
8809292 202 18260553350214345315

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.52
1.57
0.6
0.23
0.06
0
-0.23
0
-0.12
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.74

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$