16758971
  -OEChem-05052415033D

 34 35  0     1  0  0  0  0  0999 V2000
    3.5202    0.2334    1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -0.2269   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    1.6369   -0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -2.4940    0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.0645   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -0.5464    0.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.4963   -0.2774 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4544    0.2978   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    1.8844    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    0.3798    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.0294   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.1892    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.0736   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.1600   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    2.3145   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -0.0317    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -1.7297   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    3.6323    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.7673    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.4199   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    2.6507   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.9140    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.5821    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.0352   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.4191    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.3670   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -0.9333    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    0.8137    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    4.4285    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    3.5772    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    3.8537    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -4.2675    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -4.3840    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -3.6351   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16758971

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
129
40
46
142
171
27
111
56
52
191
103
30
176
105
48
106
20
61
153
109
127
50
42
132
165
144
118
145
123
83
138
100
4
119
88
68
169
152
22
82
163
98
140
188
21
85
161
47
102
133
33
31
166
108
96
168
35
159
143
91
57
147
122
32
186
8
15
53
25
178
7
81
11
16
136
184
28
148
72
69
92
160
120
107
173
164
135
172
17
99
71
157
90
141
115
175
126
156
95
58
114
170
182
37
134
78
125
13
117
18
146
101
137
70
67
121
180
74
94
150
177
84
60
51
38
131
104
149
154
179
6
167
44
158
181
139
162
43
151
29
192
97
63
79
87
93
19
26
110
36
124
49
39
73
54
41
34
2
55
183
112
187
155
190
86
80
59
24
185
62
189
77
128
45
9
23
75
113
64
5
3
10
76
14
174
66
65
130
116
12
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.45
16 0.56
17 0.78
18 0.06
19 0.28
2 -0.36
23 0.15
24 0.15
25 0.37
26 0.15
3 -0.57
4 -0.43
5 -0.57
6 -0.73
7 0.44
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
5 1 2 12 13 16 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00FFB8BB00000001

> <PUBCHEM_MMFF94_ENERGY>
38.3929

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.678

> <PUBCHEM_SHAPE_FINGERPRINT>
121448 382 18339066087563169789
12363563 72 18121782995778260571
12500047 106 18340486651837296244
12532896 13 18196936574268164413
12553582 1 18052267485424276495
12714826 92 18200609088674803782
12788726 201 18116454698184422651
12824470 246 17677322952079195299
13052359 8 18334292055382932947
13140716 1 18267026244487594697
13583140 156 17988632004984874018
13955234 65 17257665417878248017
14178000 22 18191300477569498965
14178342 30 18335137570802488282
14289901 80 18410853304798403960
15375358 24 17846208913400703636
15842332 3 17677065615198132876
15852999 172 18127698131937810637
15885798 251 18193848265286594171
18186145 218 17842281363187467093
18219364 16 16773788230057150712
212916 134 18195236720295915625
21452121 199 17903638823659106471
22112679 90 17749400268801963276
22224240 67 18270127799792859049
23402539 116 18270385132246442389
23419403 2 14761775482619482863
23493267 7 18272650096039638808
23503958 8 18334570257331262130
23557571 272 18272377468500606292
23559900 14 18270686351498730670
23598288 3 18338524135076779999
3071541 236 18336546032354731645
3086196 2 18336260244909102466
3091708 16 9057290239155438377
59755656 520 18266456499579653405
6049 1 17774739622560665620
633830 44 17698720307660782221
7615 1 17822018652556624940
77492 1 17530971288954407884
81228 2 18411704313776354361
84936 182 17407964288727730153
88987 49 18337402564607910236

> <PUBCHEM_SHAPE_MULTIPOLES>
356.68
7.9
3.44
1.34
5.84
1.23
0.26
-0.63
-1.5
-8.05
-0.92
0.99
0.18
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.45

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$