11423733
  -OEChem-12282221443D

 22 23  0     0  0  0  0  0  0999 V2000
    1.0283   -0.9864    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.6950   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.3466    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -1.0707    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   -0.2384    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -2.5670   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    0.9469   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -0.9756   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    2.8670   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    1.7136   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -0.9797   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -2.9402   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -2.9409    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -2.9924    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.5063   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315   -0.7216    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -2.0584    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -0.7228   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 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>
11423733

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.14
11 0.16
12 0.14
13 0.15
14 0.15
15 0.15
19 0.15
2 -0.62
3 0.31
4 -0.14
5 0.31
6 0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 5 6 7 9 rings
6 2 3 4 5 8 11 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>
00AE4FF500000001

> <PUBCHEM_MMFF94_ENERGY>
34.1235

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856606926725286
12423570 1 11734746085082210465
12524768 44 18412548742484502039
13380535 21 18266754651787656628
14325111 11 18410573980883214880
16945 1 18410856576825037445
193761 8 18194682793999730404
19973954 147 18266178507573233280
20201158 50 18342457002275399582
20645476 183 17823441351767653550
20871998 184 18201161056513251407
21040471 1 18410856546823693313
21501502 16 18339644563100308964
2334 1 18122344850314080578
23402539 116 18271512122810837695
23463225 33 18263643961836703074
23552423 10 18116996791454725716
23559900 14 18270120107564096350
241688 4 15312091536156848033
25 1 17901088730130727461
2748010 2 18194964268965820231
369184 2 18342737437832990777
5084963 1 18202280282045755393
528886 8 18266734693058762545
7364860 26 18270682107691642968
8809292 202 18334862748508696674

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
4.19
2.2
0.6
1.69
0.5
0
0.66
0
-0.56
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.241

> <PUBCHEM_SHAPE_VOLUME>
128.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$