146149823
  -OEChem-06142410143D

 46 47  0     1  0  0  0  0  0999 V2000
   -3.2287   -0.9347    0.3241 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    3.5167    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -0.7738    1.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743   -1.5278   -0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -2.0061   -1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -1.9205    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    1.6323   -0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    0.8191    0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.6516   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.4333   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    1.4485    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.8607    0.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5332    0.2765   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    2.8446   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.8592    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -0.5795   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -1.9435   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.9686   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    0.0136    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -3.2537    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    0.6447   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    0.4096    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    0.2191    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.4896   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    1.4930   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    0.9257   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.9550    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    1.5297    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -1.3256    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    2.8338   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    3.4238   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    3.4492    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    2.8499    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -0.0876   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -0.6799   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -2.5008   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -2.5578   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -1.0659    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    0.4072    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -3.8226    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -3.2098    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -3.8206    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -1.8651    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.7239   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.2371   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3584    0.0500    1.1083 H   0  0  0  0  0  0  0  0  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
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149823

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
25
29
33
65
13
5
8
72
69
15
62
79
7
78
63
28
80
47
34
26
73
44
14
58
6
52
71
46
60
42
64
67
17
19
45
56
77
3
81
23
51
84
36
18
43
83
9
38
54
61
70
2
24
55
50
57
12
21
59
48
32
10
66
4
75
39
35
30
11
20
76
68
74
49
16
82
22
27
31
40
37
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.09
12 0.17
13 0.23
14 0.28
15 0.28
16 0.09
17 0.57
18 0.3
19 0.09
2 -0.56
21 0.2
22 -0.2
23 -0.18
3 -0.65
4 -0.65
43 0.37
46 0.18
5 -0.57
6 -0.73
7 -0.21
8 -0.21
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 2 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B611BF00000001

> <PUBCHEM_MMFF94_ENERGY>
25.2194

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10615611 76 17387158488188639100
11221954 11 18124884460650652287
11370993 70 18265892458620285645
12077114 3 18411135844368023030
12107183 9 17900248716326999154
12166972 35 17751354212728830999
12596602 18 17313667174005789496
12645989 146 18129941325085811094
12788726 201 18336253609522403027
12838862 33 18341879771867345217
13009979 54 17896893251230071622
13140716 1 18122353633680391739
13402501 40 18343865545448131713
13403585 85 18341608270215762904
13583140 156 17458632198576183568
14251751 93 18408887334689099768
14363568 33 17400942180396750497
14466204 15 18411696587356821458
14856354 85 18189629404879800382
14931854 50 18198891531612421501
15021287 119 17458064868378515212
17492 54 18198596905999231797
21236236 1 18412260640964116772
21279426 13 18199193889337011198
21315764 268 18270675493653042992
22182313 1 18059314079911741894
22956985 138 16892868899478444355
23559900 14 18270949228545103696
238 59 18057305224696379261
3524813 1 18201439211564332985
4409770 3 18412258458471844867
5939293 188 16610542286977228421
9981440 41 18408324358639373043

> <PUBCHEM_SHAPE_MULTIPOLES>
438.76
11.79
3.58
1.27
26.06
0.74
-0.08
3.34
1.72
-5.25
0.15
-0.79
-0.22
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.65

> <PUBCHEM_SHAPE_VOLUME>
260

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
