50886092
  -OEChem-04252422313D

 43 45  0     0  0  0  0  0  0999 V2000
    3.3073   -0.2250   -1.1851 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    0.7370   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -1.2808    1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.0704    0.8982 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -4.1099   -0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    2.1310   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.0912   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.7736   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.1037    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -1.9450    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    0.0802   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -0.7611   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    2.6159    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    2.8787   -1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -2.6606   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    1.2842   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.1735    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -0.8777   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -2.2258   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.4800   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    2.3010    1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    3.5807    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    3.4946    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786   -2.3385    2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -3.2936   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526    2.3303   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -2.7480    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.8537   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.6203   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    2.4341    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    3.6848    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    2.0670    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    2.7103   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    3.9551   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    2.5229   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.7229   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    2.5546   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    2.2448    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    4.5159   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    4.3612    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413   -3.3170    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -2.1707    2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -2.3340    2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  3  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50886092

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 -0.15
12 -0.15
15 -0.18
16 0.04
17 0.23
18 0.33
19 0.11
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.49
27 0.15
28 0.15
29 0.15
3 -0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.56
6 0.28
7 0.08
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 13 14 hydrophobe
5 1 4 16 17 18 rings
6 16 17 20 21 22 23 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
030875CC00000006

> <PUBCHEM_MMFF94_ENERGY>
82.6201

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18051432934834447546
10498660 4 18123736823460598597
10670039 82 18118128193589942620
10764073 3 17342621567604820050
11221954 11 18410848859122318869
12173636 292 18051404364653784294
12293681 4 17834684798669908051
12363563 72 8789794491745153952
12633257 1 17969209045642736571
13134695 92 18197486338746327518
13583140 156 18411426094153167871
13878862 14 18119788245873815653
14468879 13 18334848463842868849
14848178 96 18339070506747238493
14866123 147 15743598198677945867
14955137 171 18410571774246387010
151778 21 18412266137884199012
15238133 3 17907307550147496198
15295992 7 18265620888191340467
15475509 84 15452558558091085217
17138139 8 15674301534767401588
21049683 118 17532076221443166473
21475661 188 18119232979511157429
21860390 5 17914327974808793029
21864079 5 18340759459385608116
23503958 25 18336272352385064573
23536364 44 18055947358190945812
23559900 14 18264201418474465175
3187 122 17824257327251083005
469060 322 17545321234115467907
5081480 168 16914008844652042316
5252454 2 18058172914957620170
5265222 85 18119541075322819140
54672768 99 18338227185375788028
621550 34 18265062516436076499
6287921 2 18047481302787022924
6442390 28 17907028618277312290
6700243 42 16033845784441661996
7399639 24 18193280912617011803
7808743 9 17832989721502820588
9981440 41 18053071168198965617

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
9.3
5.22
1.56
4.71
0.07
-0.3
5.9
-0.56
-3.49
-0.69
1.15
0.3
2.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.561

> <PUBCHEM_SHAPE_VOLUME>
278

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$