21872641
  -OEChem-04252406093D

 37 38  0     0  0  0  0  0  0999 V2000
    0.1961    1.8485   -0.3631 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    2.6567    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    1.7113   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    2.4390   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.6663   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -0.7039    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -0.8466   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -0.4478   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    0.2367   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    0.0385    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -0.4678    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -1.2772    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -2.1404   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -2.3558   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    1.1170    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -1.4755    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -0.1760    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.9016    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610   -0.3921    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    0.1844   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -1.5069   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.7126    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.0497    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.2068   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    0.5265   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -1.4471    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    0.2787    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -2.9963   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -3.3756   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    2.1597    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -2.4779    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    0.8125    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -0.1966    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016   -0.9219   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.7454    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047   -0.5585    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    3.5948    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  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  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21872641

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
1
20
23
28
29
9
30
6
27
11
3
25
32
33
16
10
15
24
26
13
22
5
19
17
12
31
8
14
7
21
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.68
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
35 0.15
36 0.15
37 0.5
4 -0.65
5 0.14
7 -0.14
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
014DC00100000002

> <PUBCHEM_MMFF94_ENERGY>
54.0798

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18341062856397520119
11132069 177 18341056228672158262
12011746 2 18343013367933030333
12236239 1 17894353280917950982
12251169 10 18412545426785671102
12403814 3 18040151799193283228
13140716 1 18339644567442859538
13214271 11 18273492364395132199
15163728 17 13829310298318954899
15196674 1 18339927120371880872
15375462 189 18040711463760610106
16945 1 18198077901813344911
17804303 29 18342181097734024225
17980427 23 17917427687356386285
1813 80 17313391089361241926
19784866 170 18342740698172481182
200 152 15285355107421121994
20510252 161 18200878344569719456
20600515 1 18411147947522397636
21029758 27 18260274074350203623
21267235 1 18337964466378522242
21501502 16 18124884705442728119
21637258 2 15936410078205406587
2297311 6 18341059545267898446
2334 1 18196668491199760821
23366157 5 17826799436340924588
23402539 116 18343576347993771759
23557571 272 18271260339222794782
23559900 14 18128559084487926966
23622692 118 18057315309301046671
2748010 2 17906754509374671183
335352 9 18410856581842711143
34934 24 18339640019621190623
4409770 3 17896302628665439933
5104073 3 18267597977591043227
59755656 215 18200882764967384198
69474 34 18343297098126501592
81228 2 18048904929594176117
90316 7 18187925032574737860

> <PUBCHEM_SHAPE_MULTIPOLES>
377.25
9.81
2.44
1
14.04
0.78
-0.12
-1.83
4.55
-1.3
-0.39
0.28
0.23
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.705

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$