10130417
  -OEChem-04242422103D

 33 35  0     1  0  0  0  0  0999 V2000
   -0.8325    0.7686   -0.6626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -1.1780   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -0.4057    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    0.1391    0.4997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0163    1.1135    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -0.7457   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -1.1764    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    1.7433   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.1851   -1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.2167    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.0769    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    1.1584    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -1.0575   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    1.0725    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119   -0.1071   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.6981    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    0.8044    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -2.2127    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.7600    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.3376    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    1.5909    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.3221   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.8313   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    2.2552   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927    2.5392    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -1.0003   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.3259   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -1.5704    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -1.9977    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    2.0714    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -1.9362   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    1.9027    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -0.2246   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10130417

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
11 -0.14
12 -0.15
13 0.16
14 -0.15
15 0.16
2 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
4 0.41
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
009A93F100000001

> <PUBCHEM_MMFF94_ENERGY>
45.6519

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410009940308865344
10922523 26 18200877279539311644
11132069 177 17822010929915197905
12173636 292 18187365376861109141
12592029 89 17703516471928093247
12932764 1 17632293505867694776
13024252 1 11746934287624755977
13214271 11 18410011069668765373
13296908 3 18131070407462679500
13538477 17 16056880264341229482
13581323 91 16732700558400409640
14144814 61 18113333098620684104
14250199 8 18339075003213753476
14289901 80 18201716288531364704
14614273 12 17167850955289509195
15219456 202 18410859871444631898
15309172 13 17560808731364956766
15775835 57 17775286088118310004
16945 1 17240198841924487667
17844478 74 18336272309377259009
18186145 218 18187644665767875318
19422 9 17561082539882942926
200 152 17846774117831854863
20201158 50 18409167722954753426
20279233 1 18040427811040158298
20645477 70 18059293158809590382
21501502 16 18338513049808432058
21524375 3 17762613993534396325
22802520 49 18337676317169897986
2306618 200 17095511881916600117
23402539 116 18260536819322819364
23402655 69 18272369737533125580
23419403 2 16960112780460017079
23557571 272 18042131031850653306
23559900 14 18113616781785643154
2748010 2 17753050784786896105
3248919 1 18260826025077125868
369184 2 17989486329392402465
4028521 119 18262226734314062285
474 4 16413490450426185864
6333449 129 18186521029034666667
69090 78 18272649026529367895
77492 1 16630531751777552402
81228 2 17315648549266622755

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
6.45
1.5
1.18
4.29
0.23
-0.19
0.14
-0.15
-0.23
0.15
-0.77
-0.25
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.294

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$