4795186
  -OEChem-05221315333D

 34 34  0     0  0  0  0  0  0999 V2000
    3.9891   -1.1868   -1.0121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    1.1532    1.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.8166   -0.0073 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0792    1.4074   -0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.7372    0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    1.6546   -0.2850 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.2678    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.5585    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -0.3869   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -0.1639    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    0.4282   -2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.1471    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.8685    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.5757   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -1.4762    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -0.7431   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -1.7690   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -2.2977    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421    1.2664    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.4040    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -1.5551    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.0706    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -1.3953   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.4890   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -1.5117    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    1.4340   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -0.0564   -3.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    0.5220   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    1.8877    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -2.3062    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -2.8052   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -3.2205    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -1.8100    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   -2.5631    0.1556 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 12  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4795186

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
10 0.09
12 0.54
13 -0.15
14 0.13
15 -0.15
16 0.1
17 -0.15
18 0.23
2 -0.57
25 0.37
29 0.15
3 -0.52
30 0.15
31 0.15
4 -0.52
5 -0.73
6 0.91
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00492B3200000001

> <PUBCHEM_MMFF94_ENERGY>
50.0731

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17241311501117271789
11046707 91 16128654146436577103
11471102 20 18411144640661336334
11796584 16 14260257283671965532
12403259 415 17676214571823656683
12616971 3 18059863848520730635
13760787 5 18273221897973391603
14576447 43 17489582411547127527
17349148 13 18202284658565039882
18186145 218 17967257498766608027
18222031 100 18270963428213100294
18915474 69 17561081423608144951
192875 21 18343303639129396538
200 152 18202566146742884131
20645477 56 17822017557803895659
20645477 70 18411429409503903970
21065201 7 16877951572105498059
21709351 56 18270686355123830189
22393880 68 18040431097112665803
231179 274 17967533505690865816
23402539 116 17988362564153131171
23402655 69 18271812302539057105
23557571 272 17386292103290603625
23559900 14 18410298025424822186
23596394 208 18187083931701243062
29717793 49 17846498102359867063
3009799 131 18262790779373341530
32948 21 17385723552072444671
341906 21 16008742524807690565
4028521 119 17676481736270102029
4325135 7 15267046078107386066
5104073 3 18341067271259995571
5281201 14 18041287646629316725
57096353 35 17988651821631616209
59682541 52 18116695362688160703
602551 16 14908176465106249559
603831 33 17918280844165767601
633830 44 18199488630929342827
7471813 234 17988640766022027096

> <PUBCHEM_SHAPE_MULTIPOLES>
346.71
10.98
2.06
1.43
10
0.77
0.38
-1.51
5.35
-3.33
-0.01
2.24
0.08
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.1

> <PUBCHEM_SHAPE_VOLUME>
206.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$