68026282
  -OEChem-05072416463D

 33 36  0     0  0  0  0  0  0999 V2000
    3.2528   -3.6476   -1.0762 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -1.4206    1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.0276    0.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    2.0912    0.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    2.4040    0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -0.7989    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.1024   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.9346    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.7904    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.5774    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    0.2263    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.8757   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.0996    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -0.4225   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -1.1359   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    1.0166   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927    0.3777   -1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830    0.5714   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.6369   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    2.8288    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -0.7821   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -1.2133    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -0.1293    2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.6313    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.5075    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    1.3949   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -0.9381   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -1.8103   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.6313   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.4927   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    1.2196   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    3.8806    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108   -1.1445   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  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 12  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68026282

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.08
12 -0.15
13 0.31
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.47
21 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 -0.62
6 0.37
7 0.1
8 0.28
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
3 3 4 9 cation
3 4 5 20 cation
6 11 13 15 18 19 21 rings
6 2 3 6 7 8 10 rings
6 4 5 9 11 13 20 rings
6 7 10 12 14 16 17 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>
040DFFAA00000002

> <PUBCHEM_MMFF94_ENERGY>
84.0628

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17023449881558738069
11582403 64 16967664092875461673
12236239 1 16774083998284264565
12363563 72 18127698127970358702
12553582 1 18126866923086778398
12623949 98 17979103744477601475
13134695 92 18273210894093463124
13544592 145 18259985938132580287
13911987 19 18268444601824511948
14251757 17 18188208697721005707
14848160 33 18271247114691806390
15219456 202 18263082282855945985
15635459 17 18410295821816429058
17357779 13 18341337704107843764
1813 80 17417548925203077276
18186145 218 18186516579722925881
18915476 22 18341333413108421912
19049666 15 18333729113323289585
19930381 70 18198343961805121943
200 152 17917713499986003170
20465049 17 17831855747200049021
20626108 58 16414610766553796293
20645477 70 18342457066800077366
21285901 2 18187640267563310812
22112679 90 16128107731368884577
221357 26 18339069411778257621
23114952 82 18261120698462119692
23526113 38 18336262349427402730
23557571 272 17749677410309516211
23559900 14 18187082841512714386
23598288 3 16987182473040992643
238 59 18267282365776770991
2748010 2 18122348140707532880
2838139 119 16155422968358950100
3323516 105 18408599271179724983
46194498 28 18114186375246337501
474 4 16484426580963485112
495365 180 18199454640220877200
5161694 15 18260546710284277527
59682541 52 18127951089086102437
6049 1 18187935035574610745
633830 44 18261937580257593013
7399639 24 17832988625974254947
77492 1 16701750444028765705
81228 2 17981045211381081648
9709674 26 18334858333287532567

> <PUBCHEM_SHAPE_MULTIPOLES>
423.29
8.27
3.08
1.57
1.92
0.5
0.06
3.25
-3.64
-3.98
0.17
1.68
0.46
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.332

> <PUBCHEM_SHAPE_VOLUME>
234.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$