119380
  -OEChem-05042407433D

 26 27  0     1  0  0  0  0  0999 V2000
    1.2555    1.1566   -0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -0.8624    0.0666 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5831    0.9197   -0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.2441   -0.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6148    1.5231    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.0390    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -0.3340    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    0.1496   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -2.0558   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -0.7588    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -0.2297    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -0.7915    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.2590   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    2.1423   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    2.1386    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    0.9611    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    1.7158    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -0.9487    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -0.2422   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -2.4511   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -1.8651   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -2.8489   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617   -1.6665    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.9929   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -0.0951    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -1.7325    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119380

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
2
4
1
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.02
10 -0.15
11 0.11
12 0.18
2 -0.81
23 0.15
3 -0.41
4 0.45
7 0.27
8 -0.04
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001D25400000003

> <PUBCHEM_MMFF94_ENERGY>
13.1064

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18411980247849471448
12382932 28 18342175527214091576
12932764 1 18259985976739826220
13024252 1 15791730776651266413
14144814 61 18409168796532871648
14325111 11 18407761438977036420
14965852 173 18411978070470078234
15669948 3 18272092763418092039
15775835 57 18411428318597775265
16945 1 18413109437506155541
19422 9 18260275156618755994
200 152 18339065060828336279
20361792 2 17240758476120958702
20645464 45 17489306365018734095
20871998 184 18059861722338105879
21061003 4 15791740684681993037
22445834 79 18261671489136279114
23402539 116 17988348313778541533
23463225 33 18334012748853231226
23552423 10 17975699707753032429
2748010 2 17760650265402444741
3248919 1 18059856164328301060
369184 2 17894631461317031385
75552 356 18343299262420500131

> <PUBCHEM_SHAPE_MULTIPOLES>
231.12
5.54
1.59
0.89
2.94
0.39
-0.04
0.39
-1.53
-0.93
0.25
-0.01
-0.01
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.081

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$