7019
  -OEChem-05082413533D

 25 27  0     0  0  0  0  0  0999 V2000
    0.0000    1.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.5270   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.5271   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2202   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    0.8772   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.1980    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    1.5731   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -0.4789    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -0.4788    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.9095    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -2.2789    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -2.2789    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    2.6616   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -0.9988    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -0.9988    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    1.4803    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -3.1718   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -3.1718   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7019

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
5 0.1
6 0.31
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001B6B00000001

> <PUBCHEM_MMFF94_ENERGY>
64.5725

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339068311754816107
10608611 8 18410570690912009317
10967382 1 18410575063204092678
11132069 177 18411975858224200336
11471102 20 18410851040622716613
12032990 46 18410580582221308739
13140716 1 18410855417189090769
13221675 6 18410573989446444422
13380535 76 18410573989446743235
13897977 150 18410290281234549909
14144814 61 18410011035256149672
14325111 11 18410856563950827972
14614273 12 18188484675593161037
15196674 1 18410855460128207269
15219456 202 18411983546194489621
15309172 13 18411708689968227563
15442244 35 18194964041606873154
15536298 74 18343019986904888308
15775835 57 18410859858174796324
16945 1 18410855447243337863
18186145 218 18341336608516623900
193761 8 17689998933867448740
200 152 18131340921999479021
20510252 161 18272373083075305273
20645476 183 17824280382287212766
20645477 70 18340482262554975247
21267235 1 18410865355733156066
21501502 16 18410855464423161573
2334 1 18410574019511312933
23402539 116 18342728641750420942
23402655 69 18269541768479148661
23463225 33 18335701615766562408
23559900 14 18272088293332887732
2748010 2 18410013238526834805
335352 9 18050567339619974429
43471831 8 18335135354214560275
474 4 16951978477700876332
5104073 3 18410856563934783841
528886 8 18411132528468433443
53812653 166 18342453755343440408
54173680 148 18120657099939473555
69090 78 18343015622870124983
7364860 26 18197216940689989278
8809292 202 18260554445689429683
9709674 26 18412268367146390014

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
6.21
2.03
0.61
0
0.49
0
-0.94
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.326

> <PUBCHEM_SHAPE_VOLUME>
155.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$