15992136
  -OEChem-05112414203D

 66 70  0     0  0  0  0  0  0999 V2000
   -4.0225    0.0217    2.2936 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -3.1816    1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    1.8037   -1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    3.1885   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -2.8747   -0.6223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    1.3307    0.6024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    2.1819   -0.6119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -3.3295   -2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -3.1282   -2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -3.6218   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -2.3847   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    2.4480   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    2.4516    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    1.1597   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    1.8454    2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    0.4108    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -2.7514    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.9650   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    0.2402    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -2.0631    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    2.0812   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -0.0488    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -0.7356    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    2.1345    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.7370    1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -2.7326    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -2.0717    2.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.0335   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    1.9738    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    1.1941   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    0.3480    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    1.4156   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -0.2812    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    0.7801   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968   -0.0663   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -4.1327   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -2.4023   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -2.5756   -3.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -4.1022   -3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -3.3168   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -4.6838   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -2.5701   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.3092   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    3.2746   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    2.6495   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042    1.8783    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    3.4771    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    1.8598    2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    2.4573    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365   -0.2663    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.1028    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.9131   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.0051   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.6851    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    1.9003   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    3.0579   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -0.2522    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    3.1905    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.8160    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -3.7650    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    2.4211    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.6110    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    2.0827   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -0.9502    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473    0.9505   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165   -0.5602   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  2  0  0  0  0
  4 29  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  7 61  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 19  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 57  1  0  0  0  0
 24 28  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 60  1  0  0  0  0
 27 62  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  1  0  0  0  0
 33 64  1  0  0  0  0
 34 35  2  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15992136

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
150
46
100
112
57
3
18
37
87
35
28
108
33
50
140
110
44
126
151
109
61
125
59
117
114
105
148
99
136
141
89
51
134
76
147
12
128
123
130
82
124
86
64
67
153
5
11
74
102
118
81
80
40
149
138
129
20
32
72
42
56
135
120
24
84
71
95
145
19
122
10
111
106
15
68
23
116
143
94
54
45
62
146
152
41
104
119
96
31
2
132
103
22
60
137
65
34
26
101
83
7
97
144
9
92
55
78
6
91
29
88
93
16
53
77
113
85
139
25
43
21
98
66
70
4
38
48
58
8
142
52
127
36
17
63
121
14
107
90
27
73
75
47
131
49
115
13
69
30
133
79
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.2
10 0.3
11 0.3
12 0.14
14 -0.28
16 0.14
17 0.54
18 0.14
19 -0.29
2 -0.57
20 0.09
21 0.3
22 0.12
23 -0.15
24 0.36
25 0.1
26 -0.15
27 -0.15
28 0.57
29 0.54
3 -0.57
30 0.09
31 0.1
32 -0.15
33 -0.15
34 -0.15
35 -0.15
4 -0.57
5 -0.66
54 0.15
57 0.15
6 -0.48
60 0.15
61 0.37
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 5 8 9 10 11 rings
6 12 13 14 15 16 19 rings
6 20 22 23 25 26 27 rings
6 30 31 32 33 34 35 rings
7 1 6 22 25 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
00F4054800000001

> <PUBCHEM_MMFF94_ENERGY>
100.8188

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17531516672655295466
10764073 3 16878768436209541462
11093857 51 18120969237505103230
11112241 14 18059863895153603960
11524674 6 18271240629618035260
11607047 141 17128209073516018627
12156800 1 16842440683612751958
12422481 6 17458058279154591896
1361 2 18202280312337399468
14114207 22 17313924352226088418
19315092 285 16988285253276264318
20511986 3 17677888123322486600
21987440 362 16301169599324640253
22182313 1 17969808339936399235
23559900 14 18191895403743882206
238918 7 18410585006533528390
3298306 158 18334867142180729405
4017518 198 18201727297413545710
4093350 32 18058737888616052251
4258327 124 16485280884635363224
437815 12 10953733400601536176
5085150 59 18262227928029893736
5171179 24 18052829052471451270
6004065 56 18269549606346317325
6036956 94 17112683255956722332
6669772 16 18333450937314466131

> <PUBCHEM_SHAPE_MULTIPOLES>
691.58
13.46
4.52
2.6
0.61
3.57
0.41
-9.9
-1.07
4.38
1.58
0.28
1.63
2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1477.273

> <PUBCHEM_SHAPE_VOLUME>
382.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$