69718183
  -OEChem-04262415323D

 61 62  0     0  0  0  0  0  0999 V2000
   -2.5873   -1.4613    1.1780 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    3.6389   -0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.2743    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -2.0678   -0.4746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    1.4780    0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -3.5265    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -2.5167   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -2.8256    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -4.1529    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -4.6674   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -3.0781   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    3.0880    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030   -0.4357    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    0.8841   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    2.7828    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    2.8890    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    2.1215    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    4.5256    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -1.2371    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -0.9917   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    1.6478   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156   -0.2280   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -0.2276   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    1.0917   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.9630    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.4715   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    1.9099    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.4753   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.6660   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.0885   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.6701    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -2.4357   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -3.5608    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -4.7497    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -4.8226    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -3.3894    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -5.2733   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -5.3454   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -4.2716   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -3.8887   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -3.4635    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -1.9368   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    3.5006    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    1.8489    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    3.1793    2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    1.0823    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    2.1529   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.3879    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    4.6827   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    5.2525    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    4.7585    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    0.8666    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818   -2.0159    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    2.6729   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7591   -0.6604   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096    1.6850   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    1.1732    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.3978   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    2.8374    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.2829   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    2.4026   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 42  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
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 17 48  1  0  0  0  0
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 18 50  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 55  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 29  2  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69718183

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
13
43
101
87
10
100
123
75
30
19
14
99
119
49
22
105
139
109
40
134
45
55
33
17
60
65
15
117
83
41
140
124
57
27
91
104
114
92
52
37
11
50
93
59
72
112
26
48
107
76
135
71
130
29
122
138
25
18
51
64
20
56
132
77
90
67
53
24
21
12
85
47
58
73
61
82
128
116
35
133
74
127
32
62
9
81
80
125
141
84
121
131
103
36
7
102
111
16
6
118
42
23
28
108
5
4
68
106
39
38
115
79
8
31
46
66
34
136
70
78
126
2
88
94
63
97
54
86
3
69
89
110
113
129
137
95
96
120
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.33
11 0.3
12 0.06
13 0.1
14 0.12
15 0.57
19 0.54
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
4 -0.73
42 0.37
5 -0.55
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
60 0.15
61 0.15
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe
4 1 6 7 8 hydrophobe
4 12 16 17 18 hydrophobe
6 13 14 20 21 22 24 rings
6 23 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0427D0A700000001

> <PUBCHEM_MMFF94_ENERGY>
87.6404

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.385

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18268171832941370764
10429389 16 17986420844315463022
10498660 4 18412267259366470602
10670039 82 18339089190139228118
10864689 126 18411980252508987740
11014199 57 17619351347860979042
11059048 146 17982465801784058992
11135609 187 18337667525915876665
11513181 2 18200316506966024838
12788726 201 18340485577953086736
13402501 40 18412544340116565321
13911987 19 18410011022803881679
13947920 24 18341339959012978488
14114211 80 18200888300684096555
14251757 5 18337397148764789558
14251764 38 18192148187790981123
14931854 50 18411134714949646511
14932702 115 18125454243929378528
15326923 133 17697041705930116200
15575132 122 18334577919378344573
16989378 47 17413828242774922877
16992787 43 18410013192479985629
19319366 153 17749377166083441706
20101258 96 17831029287495896963
20511986 3 17676476272792347212
20764821 26 18124604072052572594
23559900 14 18338506556293381121
437795 96 18124873718816255672
463206 1 18265621068216392328
474144 1 17823679902814678914
50150288 127 16556520175116224697
508706 21 18193831780574293035
5171179 24 17624975324087757600
5265222 85 18334015033992624189
6036956 94 18261120698346725037
6371009 1 18194108626014180058
7288768 16 17676487280282480587
86090 222 17987215871982620248

> <PUBCHEM_SHAPE_MULTIPOLES>
578.96
12.74
6.26
1.38
8.35
1.68
-0.29
-4.27
5.91
-2.3
-0.97
0.37
-0.08
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1180.552

> <PUBCHEM_SHAPE_VOLUME>
338.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$