14767562
  -OEChem-09042101513D

 40 40  0     1  0  0  0  0  0999 V2000
    1.0576   -1.5453    1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    2.0230   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    3.0732    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    2.3945   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -0.3283   -0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -3.6490   -0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    0.7443   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.7186    0.3701 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1318   -2.3507   -0.4170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3131   -2.4764    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    1.2181   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -0.5959   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -1.3888    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    2.0549    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -1.1719    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -0.3166    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -0.8571   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    0.8874    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    0.3469   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    1.2190   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    1.4833    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.4935    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.0176   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -0.2420   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -2.8459    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -3.2329   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.5286   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    2.2112   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    1.2863   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -0.4962   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -1.3716   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -0.9409    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -4.3319   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -3.5794   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -0.5661    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.5290   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.5576    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384    0.6003   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162    2.8931   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277    2.8722    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14767562

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
90
143
141
12
148
99
54
132
56
162
114
167
6
104
155
96
111
40
175
30
136
102
142
138
57
177
202
110
64
41
194
105
196
106
161
84
133
10
140
131
145
87
146
199
121
33
163
65
18
203
16
20
165
45
139
67
28
77
160
187
150
152
69
17
62
91
201
195
34
42
192
107
21
158
51
89
189
22
170
3
31
116
173
70
172
118
25
157
109
27
53
169
46
127
186
86
153
193
190
135
182
4
185
26
35
180
179
206
147
119
126
61
23
81
36
98
197
24
100
198
117
125
43
29
122
50
48
130
174
7
47
113
191
80
93
204
101
82
83
176
1
75
184
13
134
129
200
112
74
95
205
92
156
39
66
8
103
164
85
55
188
137
171
178
49
68
168
124
71
11
9
115
63
97
38
59
14
151
120
183
144
5
72
44
76
123
94
154
37
73
78
149
159
88
79
58
32
108
52
19
181
60
166
15
128

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.14
13 0.57
14 0.66
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.08
24 0.37
3 -0.57
33 0.36
34 0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.53
40 0.45
5 -0.73
6 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 2 3 14 anion
3 7 11 12 hydrophobe
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00E155CA00000002

> <PUBCHEM_MMFF94_ENERGY>
37.6226

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
12596599 1 17632305587336729709
128993 33 18115876367594541565
13464514 151 18338802204028607246
14251751 93 18336266841878895779
14386348 128 18188492500654309052
15775835 57 18261109681759975479
18186145 218 18129954497560148672
18219364 16 18336558169837325859
20510252 161 17908420604018328251
21524375 3 18334009523132702155
23402539 116 18201434753894506302
23419403 2 17249264224959315346
23559900 14 18342748455532160460
238 59 17756383198499064205
25 1 18336264548524413703
350125 39 18266187308172433923
474 4 18265327305796696547
7226269 152 18408321091039347752
74978 22 18196653110647573626
81228 2 17256533439727349266

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
7.22
3.36
1.2
1.29
0.95
0.05
-3.73
1.73
0.04
-0.14
-0.02
-0.08
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.263

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$