132317461
  -OEChem-06192423303D

 32 33  0     1  0  0  0  0  0999 V2000
   -4.0334   -0.8012    0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.3255   -0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    0.2510    0.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -0.3810   -0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083    0.0900   -0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -0.0624    0.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8436   -1.5350    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.2794   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -1.9262    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    0.6563   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.7169   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.0008   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.1415    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.0235    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    1.4061   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    1.9011    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.5976    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -1.7471    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -2.1937   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.5449   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.1403   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -2.9914    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -1.3818    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    1.5928   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.8571   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.0296   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -2.3580   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    1.7524    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866    1.5529    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    2.0206   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708    2.9298    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    1.3204    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317461

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.3
11 0.3
12 0.62
13 -0.3
14 0.08
15 -0.14
16 -0.3
2 -0.66
28 0.15
29 0.15
3 0.31
30 0.15
31 0.15
32 0.15
4 -0.42
5 -0.23
6 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
5 3 4 5 13 14 rings
7 2 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
07E3011500000001

> <PUBCHEM_MMFF94_ENERGY>
30.0083

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17823136718258522819
10922049 32 18343866614710443463
11132069 177 17894629236471127335
11543360 7 16916772028946814469
12119455 92 17489586757763939340
122479 349 18412544344480078400
12346645 44 18409163282005931627
12500047 106 18201435921772533774
13544592 145 18341906164699738326
13675066 3 18410860974876771422
14123255 52 18340764858354470161
14943859 89 17775001305932469742
15209294 21 18409165493914154001
15309172 13 17822004319939514859
15775835 57 18410856517175452417
18186145 218 18411129230329338364
19026448 4 17917715724884785070
19784866 170 17894915066602893253
200 152 13039192506777980772
20112054 13 18335140877779372817
20645477 56 18129943502206630450
20645477 70 16845304834494195126
21618674 57 18342171151275478298
23402539 116 18131062736229277733
23402655 69 17918274251375384080
23500284 214 18410292523091297609
23557571 272 17847065510589620119
23559900 14 18343303657058273710
25 1 18343016666657915154
2748010 2 17461423742223319023
276578 36 18187364290192217666
2916195 48 18200866374728292608
4028521 119 18060137626430912793
5104073 3 18334854995976456202
633830 44 18342170064237399692

> <PUBCHEM_SHAPE_MULTIPOLES>
303.48
9.09
1.82
1.03
2.06
0.35
0.08
-4.94
-1.52
-1.29
-0.47
0.1
-0.08
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.737

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
