24944509
  -OEChem-12292206253D

 21 21  0     0  0  0  0  0  0999 V2000
    2.5935   -0.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -1.2127    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -2.6289   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.6003   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.3032    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -0.2478    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.6514    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    2.0649   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    1.1103   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    2.7047   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.5135   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -0.8666   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -1.7166    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    3.1189   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    1.4663   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    2.6157    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    2.6151   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    3.7166   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5928    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -2.1847    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  3  0  0  0  0
  4 13  3  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
24944509

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
1
3
11
10
6
9
8
5
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 0.14
12 0.62
13 0.62
14 0.15
15 0.15
16 0.15
2 -0.56
20 0.4
21 0.4
3 -0.56
4 -0.56
5 -0.14
6 0.1
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor
3 1 3 12 cation
3 2 4 13 cation
6 5 6 7 8 9 10 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>
017C9F7D00000002

> <PUBCHEM_MMFF94_ENERGY>
40.498

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.97

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18338230595790284949
12032990 46 18338235968593983479
12346645 6 18268993261582715628
13380535 76 17974563907719595760
15042514 8 17833552288723656426
15442244 35 18412831261544616465
161256 15 18335698381529964860
16945 1 18266458891681290592
18186145 218 17603859031767738815
193761 8 18410573959530009504
20645476 183 17104820613909490700
20645477 70 18335975480467783343
20671657 53 18410014303868615295
20871998 184 17985821536872919742
20871998 22 18411133611137808586
21296965 67 18339640040663393490
21501502 16 18340497702704194537
21501925 9 18412537721598329624
23402655 69 18198334247374250421
23463225 33 18413392037970077943
23552423 10 18336551611353933276
23559900 14 17836636428448094930
2748010 2 18267852909522307164
3071541 250 18410299098849822948
3071541 37 18190747620710043580
54173680 148 17978509737245384016
7364860 26 18340768251468421680

> <PUBCHEM_SHAPE_MULTIPOLES>
247.61
5.95
2.73
0.59
5.15
0.57
0
-4.02
0
-2.78
0
-0.01
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.307

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$