68026281
  -OEChem-04242408433D

 36 39  0     0  0  0  0  0  0999 V2000
   -3.1090   -1.4492    1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.0661    0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    2.0233    0.8787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    2.3122    0.4186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -0.8886    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.1163   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.7343    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.9980    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -0.5604    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    0.1652    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    0.9409   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    1.0199    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.1842   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -0.3554   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -1.6910   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    1.1324   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.4863   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877    0.4942   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -0.8546   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    2.7436    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -3.1211   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.3327    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -0.2482    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.6652    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -2.6091    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.4611   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.8514   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -0.8700   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    1.7859   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    1.1200   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343    0.6484   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -1.2303   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    3.7855    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -3.7487   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -3.4587   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -3.2734   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68026281

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 -0.15
12 0.31
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.47
21 0.14
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 0.37
6 0.1
7 0.41
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
3 2 3 7 cation
3 3 4 20 cation
6 1 2 5 6 8 9 rings
6 10 12 13 15 17 19 rings
6 3 4 7 10 12 20 rings
6 6 9 11 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
040DFFA900000002

> <PUBCHEM_MMFF94_ENERGY>
85.2389

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.728

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17259926519715623912
10498660 4 17095791140996148117
11582403 64 17040284628271582145
12236239 1 16630530652070752197
12363563 72 18128542557190098758
12553582 1 18127991732045482678
12623949 98 17980791503416165467
13134695 92 18201997729280647380
13544592 145 18260830367373458311
13911987 19 18269289026749395132
14251757 17 18261673679606367251
15219456 202 18263926703491078161
15635459 17 18410858776033123690
17357779 13 18341901749293678364
1813 80 17274277058245464060
18186145 218 18187081720083235921
18915476 22 18270120248274546256
19049666 15 18334574633448944049
19930381 70 18199188378208596935
200 152 17846500326604377882
20465049 17 17832700176441004965
20626108 58 16271338903875430061
20645477 70 18343864441667767438
22112679 90 16056613082989339201
221357 26 18339913832408167013
23114952 82 18261682557467558468
23526113 38 18336825303686288922
23557571 272 17822297954295545219
23559900 14 18187082841502184362
23598288 3 16915687841888938641
238 59 18268408269920474199
2748010 2 18123474040651279288
2838139 119 16300382577075271380
3323516 105 18409443691809647423
3472631 163 16660641886125276533
46194498 28 18187368778311749293
474 4 16412929733539604680
495365 180 18128521842277902600
5161694 15 18261109655953307031
59682541 52 18128795509716063797
6049 1 18188499076454935033
633830 44 18262500521621086213
7399639 24 17761492890947021121
77492 1 16630254696137612017
81228 2 17909833137489920192
9709674 26 18334856168708281447

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
8.12
2.62
1.54
1.87
0.07
0.01
1.54
-3.52
-2.39
0.32
1.27
0.28
2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.079

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$