56692959
  -OEChem-05062416593D

 27 28  0     0  0  0  0  0  0999 V2000
   -2.7315   -0.3572   -1.2134 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -2.4065   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    1.5749    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    1.8213   -0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.3156   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    1.6441    0.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -0.4833    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.1793   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -1.2180    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.6899    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    0.9905    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.0926   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -0.4068    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    0.1675   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.9534   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    0.0898    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.6292   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -2.3035    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.6586    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -0.5471    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -1.6402   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -1.5364    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -0.2289   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    0.3746    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    1.4932   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.1666   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.9308   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56692959

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.01
11 0.62
12 0.69
13 -0.15
14 -0.14
15 0.3
16 -0.15
17 0.18
18 0.15
19 0.37
2 -0.57
20 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
036110DF00000001

> <PUBCHEM_MMFF94_ENERGY>
41.8514

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411982476853277354
11401426 45 18343577451873855826
11471102 20 18411136943890050884
11543360 7 15482395364640238944
12236239 1 17704071790009102007
124424 183 18259705588358160427
12654215 9 18334856121532011556
13140716 1 18338796840242351738
13675066 3 18041285460074296545
13760787 5 18272376368925389121
14251717 144 18343018882771479558
14993402 34 17775002397175858015
15196674 1 18410575123323195747
15219456 202 18186803603712772579
15375358 24 18187081767274966361
15536298 74 18272936033365920520
15653759 3 17240485835934154353
16945 1 18411421704701476234
17834072 33 18272365408490746271
18186145 218 18040715878786445554
200 152 18059851744975712777
20279233 1 18040719168958241179
20612939 158 18411703192642184284
20645477 56 17749109968237015167
20645477 70 18413107242836188502
21267235 1 18341905064481137423
221357 26 18337659820871005725
231179 274 17968088737762181397
23402539 116 15410611450693219585
23402655 69 18343016692670390165
23557571 272 16950286174317212359
23559900 14 17240486862373861538
25 1 18335978748346811478
2748010 2 17980478958597763974
296302 2 18334296504172557549
29717793 49 17489588931122996621
4072396 5 18335966607138910842
474 4 18339642359871997336
5104073 3 18410013272939490443
633830 44 17748821955513016967
77492 1 17632579331862664475
8272917 22 18270966739337317775
9981440 41 16979529042993476016

> <PUBCHEM_SHAPE_MULTIPOLES>
326.13
9.12
1.72
0.97
2.9
0.02
-0.04
1.33
1.49
-1.88
0.02
1.19
-0.05
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.567

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$