17370784
  -OEChem-04242403583D

 31 31  0     0  0  0  0  0  0999 V2000
    4.5116   -0.0281    0.4649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -1.7596   -0.5123 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -1.9723    1.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.4417   -0.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -1.6541   -0.5924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -1.0276   -0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    1.4226   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    1.8696    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    2.5275    1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5572    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    0.6532   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    1.0534   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.9342   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -1.2444    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -1.0363    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    2.2458   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    2.2792   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    1.0282   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    2.5832    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.0164    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    0.8031   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    1.8242    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    3.3854    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578    2.8847    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.2155   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -1.9292    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -2.6684   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -0.4788   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083    2.8935   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    1.9575   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    2.8392   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17370784

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
67
23
148
58
45
169
121
109
172
19
87
171
157
129
20
152
95
90
142
146
76
184
78
74
43
186
9
82
135
116
173
127
56
154
168
65
62
120
161
57
123
85
108
165
178
156
158
25
100
79
59
80
177
84
147
16
185
97
83
30
163
133
61
68
13
179
140
53
180
113
176
103
101
54
92
37
139
70
73
160
55
134
88
50
145
183
39
181
86
117
24
63
71
14
105
141
119
72
12
102
34
49
118
89
112
128
38
28
175
136
126
44
130
52
93
182
18
131
6
29
81
166
115
60
75
155
66
40
32
144
7
91
111
125
174
159
137
26
42
21
41
164
143
8
170
138
48
1
27
64
15
3
110
96
122
31
94
51
33
124
22
36
150
17
114
151
47
5
35
132
11
104
98
69
10
106
4
99
153
46
162
167
149
107
77

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.09
11 -0.15
12 -0.14
13 0.5
14 0.72
15 -0.11
16 0.18
2 -0.38
21 0.37
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.57
4 -0.73
5 -0.43
6 -0.43
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 9 hydrophobe
5 1 10 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
01090EA000000002

> <PUBCHEM_MMFF94_ENERGY>
18.3059

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.094

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18337107852705633698
10498660 4 18201716237113446649
12390115 104 17389122328078579532
13828863 39 15577850609188460828
14123250 116 18411426128365063881
14123260 362 18272938184970703081
14251764 38 17983292913944432752
1741750 31 18272650112987477035
17834072 32 18122058707183134317
18186145 218 18187076239894948486
201361 129 18261670372518842946
20539926 19 18341618061923662865
20671657 1 17981333283359116895
21524375 3 18261385689401976590
22182937 141 18261685885945672528
22485316 2 10159705702636249174
235170 7 16486977331743556276
23557571 272 17988645224224285055
38570 142 18044688406261911500
474 4 18259984851278864664
5104073 3 18334569149134286898
633830 44 18335139778352472750
8199 26 18411985753818586564

> <PUBCHEM_SHAPE_MULTIPOLES>
316.16
9.77
2.67
1.18
1.45
1.01
0.23
3.67
-0.67
-2.02
0.44
-0.12
0.33
-2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.19

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$