91462
  -OEChem-04242403053D

 23 24  0     1  0  0  0  0  0999 V2000
    1.7418    0.3390    1.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    0.9308   -0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.6697   -0.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7999   -0.0285   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -0.6901   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.0970    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    0.2726   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.0526    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.2188   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -1.3881    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.3685    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.7549   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.7236   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.7608   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -1.7389   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -0.6658   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.4582    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.0480    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -0.5260    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.8386    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    2.2699   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -2.4153    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -0.5778    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91462

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
5
9
6
10
7
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 -0.15
11 0.16
19 0.36
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
3 0.41
6 0.27
7 -0.14
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001654600000001

> <PUBCHEM_MMFF94_ENERGY>
22.7864

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16415479342121755004
10857977 72 18342173409916566233
11062470 55 15769776844753117883
12716758 59 18340207392947626803
12932764 1 17561366205313989094
14144814 61 18040715861479780968
14325111 11 18410855447259188109
14993402 34 17530686506573369575
15219456 202 18060416928354384608
15775835 57 18113900420597695913
16945 1 18335140882148095693
20201158 50 17989209222234103078
20279233 1 18131068233855942782
20645464 45 18130782369390935675
20715346 28 18060419135782873926
20871998 184 18271248347357878687
23402539 116 18272356569537689445
23552423 10 17823705367659691965
23559900 14 18341331086027392774
29004967 10 17203615886602444760
3248919 1 18272933829652292636
369184 2 16487256573363198087
5084963 1 18342184362004036709
57812782 119 18060132137346403799
7364860 26 18194689391360115324
77492 1 17312823775161442876
8030462 33 17313104167674526144

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.17
1.21
0.93
0.56
0.09
0.04
0.53
-0.21
-0.71
0.01
0.67
-0.01
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.877

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$