146153075
  -OEChem-06142410183D

 44 47  0     1  0  0  0  0  0999 V2000
    3.0111    2.0612   -1.1972 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.2447    3.4398   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -2.4579   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.2466    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -0.1226   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    0.5224   -0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839    1.8487    1.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8416    2.1165    0.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.8969    0.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9760    0.3258   -0.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1885    1.7830   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    0.1186    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.4026   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.2438    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    0.8968    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    0.1566    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851    0.9273   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.4709    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612   -0.4090    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940    0.5474    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.2103    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072   -0.4133    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   -1.7789    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008   -0.7173   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2663   -2.0221   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122   -3.0876   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.3499    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -0.3140   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    2.0065   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    2.4824   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.3038   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    1.9445   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.5583    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    1.0993    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.8366   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -0.4083    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -1.2143    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140    1.5968    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   -3.2603    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   -0.1026    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.7113   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3541    0.0664   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357   -2.5043    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2963   -4.0328   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  3  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153075

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.11
10 0.36
11 0.19
12 -0.14
13 0.54
14 0.09
15 0.23
16 0.57
17 0.09
18 0.3
19 0.09
2 -0.5
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.2
25 -0.2
26 -0.18
3 -0.57
35 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
43 0.15
44 0.18
5 -0.66
6 -0.73
7 -0.21
8 -0.21
9 0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 5 9 10 11 rings
5 5 9 12 13 14 rings
6 12 14 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
08B61E7300000001

> <PUBCHEM_MMFF94_ENERGY>
54.6764

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18340492261529133277
11089746 13 18040436585943369321
11315181 36 18413669102838425425
11724838 91 18413105087110563910
12166972 35 18413108359638812688
12236239 1 18273214166457284744
12596602 18 18060138704625777803
12616971 3 18336279963848192385
13782708 43 17530965748145954595
14170010 4 18408041797673934208
14849402 71 18339926025783987928
15021287 119 18334577936721958437
15082195 135 17533511272367741189
15183329 4 17821725027112438563
1577012 14 18409739473597266861
17844677 252 18337400357417050673
17857418 61 18409449185521335239
19377110 9 18060150842567385729
20028762 73 18410011026724958335
21054139 6 18335136506004267403
21130935 74 18270961250263891250
21197605 99 18342176699709502383
21267235 1 18263365786128105214
21315763 129 18408323263786559589
21521721 280 10807639100729092906
22149856 69 16987741081431888627
22224240 67 18411132529354877778
23081809 10 18334305270712836701
23522609 53 18046095733357973188
23569943 247 17974283223234127090
24771293 8 18334297565589162204
249057 25 18341341045666792313
335352 9 18261116297006513806
4015057 19 18188215402940668617
4073 2 18259993677474016947
4340502 62 17846777378276743046
439807 62 18343021130004674563
5283156 175 18411418432690653711
59755656 215 16588019091471103411
6004065 56 18408318917310798032
67856867 119 18412547625888470305
7495541 125 17917990603240187097
9555976 147 17917441878545692873
99344 41 18340204099378033047

> <PUBCHEM_SHAPE_MULTIPOLES>
501.39
21.59
2.91
1.04
29.73
0.11
0.03
12.14
1.95
1
-0.6
0.35
-0.36
-2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.111

> <PUBCHEM_SHAPE_VOLUME>
282.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
