146149836
  -OEChem-06142410143D

 49 51  0     0  0  0  0  0  0999 V2000
   -1.0406    1.5323   -1.0753 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -3.3877    1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.8133    2.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.0703   -1.9329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -0.5581   -1.6467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -1.1636    0.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.3388    1.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    3.2434   -1.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.5905   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -1.6015    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    0.6877   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -1.2510    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    0.5187   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -2.2564    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -2.0070   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    1.7865    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -1.0737    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -2.7298   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -0.8632   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -2.5193   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -1.5860   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    1.0990    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.0186    2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.8206    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.8197    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.7554   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    3.2705    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    2.6684   -2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.5880    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -1.7092    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    1.0564    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    1.4691   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -0.2840    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -2.0092    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    0.1525   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -0.2370    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -0.2665    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -3.4585   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -0.1638   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -3.0826   -2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -1.4267   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8957    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.0762    2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -0.5259    3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    3.7381    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    3.8896    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    2.4472    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    3.8836    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    2.8949   -3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 24  3  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149836

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
64
92
157
12
71
139
99
62
153
100
2
52
85
109
152
149
120
25
132
106
72
147
86
73
51
105
104
160
66
60
45
146
24
116
44
122
158
70
150
162
96
151
31
36
53
129
136
101
16
138
168
22
167
135
67
124
11
13
30
5
69
159
88
118
54
7
91
143
32
161
38
148
113
27
107
23
56
68
48
8
28
128
144
84
59
95
79
65
55
40
78
133
98
154
145
57
123
49
117
3
83
140
20
163
9
108
19
97
81
114
42
141
63
166
156
34
46
26
89
125
102
80
121
142
10
58
115
6
47
165
119
77
87
155
17
14
21
35
39
126
61
33
130
41
94
18
111
90
75
43
82
134
164
15
103
131
137
29
93
4
74
127
110
76
50
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.09
11 0.09
12 0.3
13 0.2
14 0.54
15 0.09
16 -0.2
17 0.12
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.71
23 0.3
24 -0.18
25 -0.05
26 0.05
27 0.18
28 0.23
3 -0.57
37 0.37
38 0.15
39 0.15
4 -0.21
40 0.15
41 0.15
45 0.18
49 0.15
5 -0.21
6 -0.73
7 -0.48
8 -0.57
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 6 donor
1 8 acceptor
5 1 8 25 26 28 rings
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B611CC00000001

> <PUBCHEM_MMFF94_ENERGY>
79.1773

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17987503974616101130
10291535 26 18188487016197466714
10871710 139 18408038524502302631
12173636 292 18041010513469540243
12539773 59 17836693821330959557
12655364 131 16662856294787126650
12788726 201 18342164613839797079
13383661 66 13030962881599198228
13583140 156 17394184131451678875
13761468 95 17833870121210860876
13947920 24 17988351680589822486
14142880 1 18334861602063327165
20764821 26 18334850615564072260
21475661 188 16376073730124648573
21756936 100 17751387048033390134
21864079 5 18261960648131313530
22907989 373 17704066266216955343
22956985 138 16392957298390175090
23227448 37 17824272492753841641
23419403 2 16700299097871429339
238 59 17622727518514445311
27425 322 17057545637940958481
376196 1 17319566882586244949
469060 322 18115040687665925195
497634 4 16988295286319757298
508706 21 18187370956451238676
6036956 94 17682686468737489100
7970288 3 9222357737843311800
9981440 41 17967248680639924666

> <PUBCHEM_SHAPE_MULTIPOLES>
543.43
10.86
4.31
2.18
24.46
1.71
0.51
8.36
-1.2
-3.34
-0.66
-1.72
-0.28
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1130.967

> <PUBCHEM_SHAPE_VOLUME>
310.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
