30874413
  -OEChem-04252420433D

 34 35  0     0  0  0  0  0  0999 V2000
    3.8307    2.1244   -0.3100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    0.6478   -0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.9238    1.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.4598   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -0.0993   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0329   -0.1565    0.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -0.1816   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.4343    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    0.0879    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    0.7453    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.8297   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    0.3756   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    1.0239    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -0.5512   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.3634   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -1.7944    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.3080    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   -1.4264   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206   -0.4047   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.6197   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0100   -0.2658    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -1.1457   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    1.2878    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -1.5497   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    1.7467    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.0570   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -2.4663    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -3.3645    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -1.7765   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.3889   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -0.3631   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    3.6981   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139    2.1168   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223    2.4017    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  3  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30874413

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
51
28
22
20
16
39
53
48
4
38
35
10
43
49
44
27
36
41
30
12
32
26
21
47
5
40
34
15
37
6
31
46
52
17
25
24
33
11
50
29
9
23
42
14
45
8
3
19
7
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.33
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.41
16 -0.15
17 -0.15
18 0.16
19 0.48
2 -0.36
20 0.23
21 0.36
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.55
5 -0.62
6 -0.56
7 0.12
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
6 5 8 15 16 17 18 rings
6 7 10 11 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
01D71B2D00000001

> <PUBCHEM_MMFF94_ENERGY>
69.5689

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18272934934297547243
10411042 1 18119245053350125882
10595046 47 18411698807069170261
12107183 9 17620475705615431114
12166972 35 18335423465337853317
12236239 1 18343021077494369557
12516196 113 16370725933506036471
12616971 3 17917700310647872141
12730499 353 17894630353236737298
12788726 201 17489316277740158353
13533116 47 18411980265034673752
13862211 1 17632566159556547071
14251764 18 17917989477436288411
14294032 229 16557091990494328265
14341114 176 18407761443535605013
14461889 52 17968940927898194378
14933364 13 18261110760329796229
17834072 33 18410290319789048334
17844677 252 18334297526617711621
18335252 98 18261397818658503243
20157964 124 18334296487515122740
20612939 158 18408888438960009332
20645477 70 18337107874386334878
21033648 29 16878215407424670748
21150785 3 16732990816654227983
21267235 1 18130509639284443006
21781051 124 17346327050038577015
220451 1 18130785685707217983
221357 26 18187361004553052212
23035841 295 18272368668634771619
23081809 10 18060695109507780919
23402539 116 15769764755090261629
23424782 7 17822860887417380715
23522609 53 17916046671062168969
23559900 14 18260546775199358537
3004659 81 18201438052387379950
3411729 13 14780413287437379238
34797466 226 17023191530400878215
4073 2 18041001803259909875
4340502 62 17894345600888847418
46194498 28 18334292033691786860
465052 167 18202563968888756799
474 4 18188211026411152620
6025842 7 18409450293670312046
6327066 14 17899424375060264236

> <PUBCHEM_SHAPE_MULTIPOLES>
409.34
17.65
1.97
0.96
24.16
0.4
0
-0.25
0.44
-4.81
0.15
0.25
0.08
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.689

> <PUBCHEM_SHAPE_VOLUME>
233.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$