777110
  -OEChem-04232414413D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.3925   -1.1509   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    0.0543    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    2.7436   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.5989   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.3822    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.2207   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    1.7203    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    1.1250    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    2.0965    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -1.9461   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.2870   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -1.2575    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    1.4953    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    3.1466    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -2.7450   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -3.3235   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -1.4634    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    3.7154    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.4966    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -1.5344   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -0.0970   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572   -0.0973    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
777110

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 0.16
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.62
20 0.4
3 -0.9
5 0.31
6 0.08
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 2 4 5 10 11 12 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000BDB9600000003

> <PUBCHEM_MMFF94_ENERGY>
59.5248

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338799051532875559
11206711 2 18336270041666123575
11471102 20 18410006654916989519
12382932 28 18124026828353135394
13140716 1 18122341547537023410
13380535 76 17906446984872527904
14251717 144 18267858561857725735
161256 15 18410008857781732981
16945 1 18410856581172765255
17990270 104 18409728439366873251
193761 8 18338797818962177317
20645477 70 18337664343482104567
20871998 184 17913482450435818823
20871998 22 18270688545383363679
21501502 16 18266182733784057849
22802520 49 17554334613827803422
2334 1 17762338419504581474
23388829 49 18342446071520197735
23402539 116 17621298161972596485
23552423 10 18117004286262464422
23559900 14 16182417726578699582
241688 4 18193838132867392616
2748010 2 18268142055052100182
54173680 148 17761775065845645210
7364860 26 18341613766935157408
81228 2 17907296555083809913

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
3.93
2.77
0.6
1.93
1.26
0
-2.03
0
-0.69
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.797

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$