68858416
  -OEChem-05032417053D

 42 43  0     0  0  0  0  0  0999 V2000
   -0.9191   -2.0109    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.6508    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.9035    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.5230    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.9783   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -0.1037    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -1.3953    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -0.1420   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -2.9506   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    4.3822    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.9474    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -2.0603   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -1.4337   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.5831    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.2061    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.1137   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.7620    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.4017   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    2.0498    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.3697   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412    2.0227    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    2.0525    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    2.8857   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    2.8293   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.4094    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.3353   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -3.9480    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.6800   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    5.1253   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    4.5787    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807    4.5205    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -3.1949    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -3.6859   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -3.0766   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736   -1.9536   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.3152   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -1.8401    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -0.6311   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.5260    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.6509   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    2.8039    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    3.3726   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68858416

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
42
41
125
128
43
21
91
134
77
132
23
78
15
129
135
141
96
85
117
28
148
4
32
122
102
133
121
45
6
114
22
126
72
17
142
10
74
138
115
71
60
147
25
104
53
19
63
83
119
5
2
103
79
34
81
9
26
70
47
65
127
110
48
108
16
69
14
55
76
87
109
97
95
143
123
146
113
13
3
62
44
116
56
80
52
139
20
84
57
89
144
36
94
136
46
106
40
54
58
75
64
24
7
82
67
90
27
130
37
105
118
30
124
131
50
92
39
18
12
100
98
68
38
35
120
88
59
51
66
99
140
86
111
29
101
137
11
107
112
31
49
93
8
145
73
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
11 0.28
12 -0.15
13 -0.15
14 0.42
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
25 0.15
26 0.15
3 0.14
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
6 -0.15
7 0.08
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
6 15 16 17 18 19 20 rings
6 4 6 7 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
041AB23000000001

> <PUBCHEM_MMFF94_ENERGY>
52.2389

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338797943784955586
10670039 82 18336273422375305620
10871710 139 18412263965184200159
11059048 146 17983591714286309464
12100795 323 17971187036807093364
12596602 18 17023181698946431168
13617811 41 18337656616814976253
14251764 38 18410571756248079918
14251764 75 18054519006503197329
14347329 18 18335991964784386912
14468879 13 18260839180493272153
14848178 96 18408039606834152086
15322535 138 18265600022871704936
155225 5 18266463294545813956
17868525 174 17828476973557946266
20291156 8 10015596007881781986
20398071 114 18412255125619915241
20567600 9 18334020462989054630
21049683 271 18191295187066531231
21734292 116 18411698772857501681
21860390 5 17623567553708764294
21864079 5 18408886217770911938
22393880 68 18271811202948288596
235170 7 17060063695698472158
23559900 14 17773313422598785230
245318 6 17532951599479823676
312425 83 17988652882467602598
325973 47 17399794900037927932
341906 21 18190455159481146746
474 4 18187082840801129635
5048184 11 18338521841427502673
56633871 153 8790614727462062677
6328613 192 18115029736211528724
6371009 1 18265029406348224250
7808743 9 18192999446704742216
9981440 41 18335132141663698858

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
11.84
4.59
1.1
5.63
2.73
-0.17
8.21
-2.13
-3.37
0.27
0.59
0.11
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.977

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$