786593
  -OEChem-04252404153D

 38 39  0     0  0  0  0  0  0999 V2000
    1.4517    1.9249   -0.0943 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -2.2575    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.9152   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -0.1707   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    2.6533   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    0.3749   -0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -0.1509   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    1.2235   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -0.6346   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    0.3885   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    2.1074   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -1.0230   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896    2.3828    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -2.0212   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.4683   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    1.1282   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -3.6016    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    1.9352   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -3.6468    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    1.0519   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -0.2174   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.6681   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    3.0668   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -1.9000    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -1.3675   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -0.5129    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    2.8819    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    3.0296    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    1.4534    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.5509   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -3.9311   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -4.2564    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    3.0142    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -4.6631    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -3.2946    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -2.9856    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    1.3082    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907   -1.2062   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
786593

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
42
28
26
33
14
45
35
20
47
6
10
25
13
41
32
30
36
16
39
23
27
17
15
44
24
40
38
3
46
12
34
43
5
8
11
49
29
22
48
21
2
31
9
4
37
19
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.1
11 0.18
12 0.18
14 0.81
15 0.71
16 0.05
17 0.28
18 -0.15
2 -0.43
20 -0.15
21 -0.01
3 -0.57
30 0.37
33 0.15
37 0.15
38 0.15
4 -0.28
5 -0.57
6 -0.49
7 -0.18
8 -0.14
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 9 10 rings
5 4 16 18 20 21 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>
4

> <PUBCHEM_CONFORMER_ID>
000C00A100000001

> <PUBCHEM_MMFF94_ENERGY>
35.8689

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17976513307771232674
10090160 65 18408597076383313341
10411042 1 17691125933439679694
10688039 33 17536883535161526931
108634 29 18338808912836472399
10967382 1 18410295795829996805
1100329 8 18336541630172093730
11370993 70 18408884031874943323
11578080 2 16771813601642282290
12553582 1 17112977362173150943
12596602 18 17703805704243001193
13052359 8 18190737733547414131
13140716 1 18410004469005684082
13402501 40 18264214767638964363
138480 1 17616532861540812339
14787075 74 18130499842363911425
15196674 1 18411700989197432197
19591789 44 18265052444742645606
20028762 73 18271797991249818975
20645477 70 18198338456099400157
21197605 99 18340494477769616463
21267235 1 18340778031061443053
21421861 104 17756430357319082185
21673915 165 18411980299716211215
221490 88 18266469715046264943
22182313 1 18127150768985377774
23558518 356 17611463425573030272
23559900 14 18051405172049723645
25147074 1 17461717591924391100
2748010 2 18269289013785007910
2871803 45 18265896856882587517
33824 294 18409167679878395309
350125 39 18338235964731734388
4340502 62 18412544335874585953
474229 33 18338794623463992837
5104073 3 18411139100122305577
5486654 2 18410578430580363421
58051976 378 18340485547793253061
59755656 215 18412549804132767164
633830 44 18272366430239503109
7097593 13 17474958627603824929
7364860 26 18269274551875670276
9709674 26 18337961073844754487

> <PUBCHEM_SHAPE_MULTIPOLES>
407.56
9.37
4.19
0.8
3.73
4.13
0.15
-6.42
0.76
0.02
0.79
-0.42
0.12
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.019

> <PUBCHEM_SHAPE_VOLUME>
234.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$