66782013
  -OEChem-04162407343D

 27 30  0     0  0  0  0  0  0999 V2000
    0.3431   -0.7606    0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -0.7639   -0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.3066    1.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.3359   -1.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    0.9074   -1.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    0.9429    1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    1.2226   -0.8281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    1.2517    0.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    0.0057   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -0.3479    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    0.0165    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -1.5317    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.3535   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.5590   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.2988    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434    0.0356    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    0.3032   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    1.4658   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    1.5089    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.2364    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -2.2792   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -1.0171    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    0.6477    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.2687    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465    0.1049   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    2.2108   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    2.2736    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66782013

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.3
10 0.23
11 0.11
12 0.04
13 0.23
14 0.04
15 0.17
16 0.14
17 0.16
18 0.47
19 0.47
2 0.3
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.57
7 -0.62
8 -0.62
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
3 1 3 12 cation
3 1 5 9 cation
3 2 4 14 cation
3 2 6 11 cation
3 5 7 18 cation
3 6 8 19 cation
5 1 3 9 10 12 rings
5 2 4 11 13 14 rings
6 5 7 9 10 15 18 rings
6 6 8 11 13 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03FB033D00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0993

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.969

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15213013864593726211
10498660 4 17631737054485064529
10646746 165 17847057796580579720
11370993 70 17418377982550190342
11471102 22 17022902332883077886
11578080 2 17978185544313704297
11640471 11 18411422791143533873
12236239 1 18410568487704244475
12390115 104 16955937875075949340
12633257 1 16588320366453017113
12670545 47 16081379569673039523
12788726 201 17832428974852064190
13140716 1 17532092864171977560
13538477 17 18343012311719462431
13965767 371 17837229081419565217
14739800 52 17844787344161967168
15209294 21 18412255130341728184
15309172 13 17530964691568364066
15342168 16 17604725480704713237
15375358 24 15913326896742486460
15775835 57 18411421700158641073
16752209 62 17988630931158849023
16945 1 17676483943614292490
1813 80 17902791860752365322
18186145 218 17967816080727843566
18219364 16 17095517417960535382
200 152 17968371355585516003
20279233 1 15841555192939343750
20645476 183 18413105078673824727
20645477 56 17704356580062274873
22854114 59 17095528408860830681
23175994 123 16588020178387654598
23184049 59 17603866719542862524
23402539 116 17489296495152363012
23526113 38 15339127805497880918
23557571 272 16988556965560091883
23559900 14 16988849354671135622
2838139 119 17823400631847683957
3472631 163 17989205945311719577
4340502 62 17822021895778984683
474 4 18186804729094632340
633830 44 18260840323255291886
77492 1 18410285917516206583
9981440 41 17402885022091822544

> <PUBCHEM_SHAPE_MULTIPOLES>
351.16
8.35
1.56
1.45
1.23
0.05
0.09
-2.67
-0.99
-0.35
0.04
0.05
-0.06
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.077

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$