1549158
  -OEChem-04262416433D

 27 27  0     0  0  0  0  0  0999 V2000
   -5.7516   -0.9100   -0.6578 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -0.6333    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.0166    0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.4309    0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.1864   -0.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    1.3023   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -0.7525   -1.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    1.6306   -0.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -0.4777    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.7893    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -1.5907    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -0.1699    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    0.9431    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.4368    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.3619   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458    0.3429   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.6782    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -2.5832    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    1.9341    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -2.3103    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -1.5706    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    2.1805    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1466   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.8168   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -1.5198   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.8394   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    2.4086   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
22
21
20
23
10
15
16
18
19
12
26
9
7
4
3
17
11
25
5
6
24
14
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.38
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 0.55
16 0.65
17 0.15
18 0.15
19 0.15
2 -0.46
20 0.15
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.37
27 0.37
3 -0.18
4 -0.49
5 -0.21
6 -0.85
7 -0.85
8 -0.8
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0017A36600000001

> <PUBCHEM_MMFF94_ENERGY>
55.1742

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.59

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261678181132929072
106641 1 10665526131162900116
11401426 45 18413385445047494624
117890 112 16515400755076937852
12507557 5 11963395124821653567
12670543 26 18271528602405127972
12714333 28 18040432200359545837
13533116 47 16805875196597383202
13760787 19 17458343056755652778
14123238 8 17603584127805979029
14251718 22 18413388761004924687
14350574 20 18059573637622718283
14528608 73 18410854369375351724
14911166 2 18343020007978824298
14993402 34 17775001293079177419
15048467 5 17894347782668774188
15501527 24 18343300383512465901
17834072 33 18060415841458594421
17834072 8 18408892828342661622
17834076 25 18113335310386364456
187816 3 18131634490849675731
19141452 34 11169917199069356544
200 152 16630528427209108307
20281389 69 17240196625394653453
20645477 70 18271810069172368366
20767249 213 17385723625076020908
20871999 31 18340762762157696463
21029758 11 18131071545492422016
21150785 3 18270962452537579828
21267235 1 18272652390063975007
21637258 2 14405179534741283020
23035841 295 17561082514661999151
23402539 116 18341890788120433621
23402655 69 18341324493004602021
23559900 14 16558457699630772394
26918003 58 8718828700069146287
293599 30 18334295361711276360
33382 64 14979684290197604254
366044 4 18408039623740007123
3759504 43 17895196640090006619
42 15 9727633912186919795
42788 4 18335420166375019729
465052 167 11239992395085539908
4990 188 17988925560976523015

> <PUBCHEM_SHAPE_MULTIPOLES>
298.25
13.08
1.39
0.84
0.52
0.07
0.05
-2.56
5.08
-0.35
0
0.05
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.774

> <PUBCHEM_SHAPE_VOLUME>
175.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$