65137
  -OEChem-09032120153D

 34 36  0     1  0  0  0  0  0999 V2000
    0.5944    1.4947   -0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -2.7416   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    0.6488   -0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -1.8171   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    0.5587   -0.7806 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    0.3594    1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.4205    0.5648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6958   -0.2979    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    1.9965   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    1.1249    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    2.0329   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.8138   -0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1128    0.5480   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -1.7625   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -1.0424   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -0.3578   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -0.4806    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    0.9703    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -0.3934    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.9609    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -0.6443   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    2.5785   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    2.4704    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790    1.4615    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.1628    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    1.7096   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    3.0601   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -0.8732    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -2.7012   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -0.7162   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -2.1150   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.8854   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.1193    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    1.7122   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65137

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
3
8
16
10
19
6
11
2
14
5
20
18
17
15
4
21
7
9
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
12 0.36
13 0.57
14 0.57
15 0.18
16 -0.33
17 0.08
18 0.04
2 -0.57
29 0.37
3 -0.66
32 0.27
33 0.15
34 0.15
4 -0.73
5 0.03
6 -0.57
7 0.36
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 5 6 18 cation
5 5 6 16 17 18 rings
6 3 4 7 12 13 14 rings
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000FE7100000001

> <PUBCHEM_MMFF94_ENERGY>
40.7285

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18341879802406578250
11132069 177 18410295795861684300
11265709 11 18052818345519636415
11543360 7 15338825448411263013
12173636 292 18339922589535026181
12251169 10 18334575746072320388
12382932 28 18412266120841096550
12390115 104 18128837256360733033
12403259 415 18267031544134612885
12403814 3 17748824107661027645
12500047 106 18343298167251435826
12670545 47 18131625712031715152
12670546 177 10952044576632337314
12892183 10 17603874360110275881
13140716 1 18193003827365545587
13214271 11 18272367607065550382
13544592 145 18128832845397444438
13583140 156 17022900142697995189
13675066 3 17458346295065684090
14178342 30 18408323319394527946
14341114 328 18041276660382769312
14420673 8 18046622305608388386
15375358 24 18343302535259556157
15375462 189 17822005432715697008
16945 1 18336559256590840647
1813 80 16515970247062486790
18186145 218 17986403199703255492
19050596 39 18114179761513574784
19784866 170 18408891719903469374
19862831 5 12535343485061224348
200 152 13695869233354897737
204376 136 18341050718550721265
20510252 161 18271530788733730137
20645477 56 18412548690865662629
20645477 70 16486702381217437222
21501502 16 18191593153462026669
21637258 2 15141254290553791689
22079108 93 17989212517091139441
22182313 1 18192729851607494623
23402539 116 18341043104059288351
23403322 49 8286201651737162112
23419403 2 17761740229650367877
23557571 272 18129678489808001558
23559900 14 18272380724449632046
2748010 2 17975992968315078319
495365 180 17345748586768724870
5104073 3 18193286195853677529
58807428 26 18263089825240537187
633830 44 17771909320775288469
69090 78 18412262805384832935
7097593 13 18042389245801525178
90316 7 17749387018680408932
9862522 239 18042396942261613253

> <PUBCHEM_SHAPE_MULTIPOLES>
338.77
8.72
2.17
0.96
5.35
0.6
-0.14
-3.16
-2.49
-2.15
0.31
0.52
-0.05
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.098

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$