6957153
  -OEChem-04182423143D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.1417   -0.4971    1.4548 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.2571   -0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    1.9827   -0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.6742    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.1576   -0.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.7752    0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -0.7735   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.3595   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.0345   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.2439   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    1.1071   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -1.1071   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -1.1310    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -0.5997   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -0.2034   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.2224   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5854    0.1151    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -1.6745   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -0.0791   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    2.7850    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -2.1877   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.2425    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -1.8412    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -1.5867    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -0.2025   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.5892   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    0.3671    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6957153

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.69
11 0.62
12 -0.11
14 -0.01
15 -0.15
16 -0.15
17 -0.11
2 -0.57
20 0.37
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.3
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 14 15 16 17 rings
6 5 6 8 9 10 11 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>
006A286100000001

> <PUBCHEM_MMFF94_ENERGY>
40.8742

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272361018797046175
10130415 120 18411417319260123362
10980938 120 18412545439680940743
11132069 177 18131910451088585958
11401426 45 18201148893239397087
11471102 20 18411417332197902749
11796584 16 16805881797392911578
12236239 1 17632859716223552559
124424 183 18113897152465245643
12644460 14 18261394490201273696
13140716 1 18339921636010276762
13296908 3 18040719207459751683
13581323 91 15285356245492399579
13675066 3 17967813881314145729
13760787 5 18410292531712965221
14251717 144 18343581845525374375
15196674 1 18411136978286719071
15219456 202 18259987110647940005
15309172 13 18342744013855487759
15375358 24 18260828211378853985
15536298 74 18273216417215352588
15653759 3 17458347467992611019
16945 1 18412269419286484622
18186145 218 18259703414840990503
19026448 4 17095520720821924125
19049666 15 17896035447719327471
200 152 18131062719450172637
20279233 1 18186243922562104179
20645477 70 18410290315510009374
21267235 1 18340778065083727143
21501925 9 18411694362268427920
2334 1 18051975015399528262
23402539 116 18341883070064339207
23463225 33 18409729573512506924
23493267 7 17313377894968188657
23557571 272 13542459857127454907
23559900 14 17458064859186914178
26918003 58 18040997323614067299
2748010 2 18123478434096828934
296302 2 18340490061941167453
4072396 5 18337938001095934618
5104073 3 18339644537652441291
53655031 270 18343303643345144785
77492 1 17561086904081437839
8809292 202 18114186358224996203
9971528 1 17917431995556633070

> <PUBCHEM_SHAPE_MULTIPOLES>
326.13
8.61
1.77
0.98
1.57
0.39
-0.2
-0.75
-1.09
-1.65
0.01
0.67
-0.2
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.375

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$