17753781
  -OEChem-04162414413D

 35 34  0     1  0  0  0  0  0999 V2000
   -4.0242   -1.3026   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    0.7709   -0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    1.1041   -0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    0.4914    1.6637 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.0922    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    2.3523   -0.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -0.9032    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.2856    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -0.6176    0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2054   -0.0324    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.2820   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    1.1247   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.2314    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -1.0710    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -2.2439   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -1.2153    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.7537    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    0.5812   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.1546    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.5078    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -0.3138    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.8865   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    1.9459   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    0.5821    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    0.2837    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    1.0294    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    0.4775   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -0.9428    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -1.3066    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -2.4624   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -2.0404   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -3.1434   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    3.1013   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    2.5549   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -1.0839   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  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  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17753781

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
123
107
110
117
79
63
150
97
224
266
83
243
25
142
114
8
168
259
78
77
174
116
14
53
104
22
5
247
118
191
80
52
72
18
96
61
229
167
129
194
164
158
67
32
165
218
200
39
220
214
197
93
240
4
30
44
219
216
239
119
46
10
111
241
85
230
181
7
56
20
250
173
153
9
238
152
154
149
112
203
236
209
59
37
120
94
253
131
70
208
24
36
189
206
193
157
137
26
125
113
237
172
186
50
124
198
182
134
185
232
89
222
213
204
202
163
91
127
65
166
92
170
162
234
29
175
225
71
38
199
187
73
211
42
143
12
128
246
6
82
176
31
151
34
145
90
69
102
251
66
265
87
207
255
49
40
23
195
249
223
188
217
101
43
95
138
196
54
21
41
19
257
17
169
210
221
252
60
115
48
88
81
11
192
161
75
132
100
256
235
126
179
262
68
254
86
260
201
135
155
122
45
16
76
140
47
244
99
148
136
263
2
103
33
106
3
242
62
261
147
248
227
64
133
178
121
15
51
231
156
258
245
141
144
55
109
35
139
183
74
212
105
27
57
84
108
171
130
233
180
177
13
160
226
215
146
205
58
264
190
159
98
228
184

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.37
11 0.66
12 0.55
13 0.25
2 -0.57
23 0.4
24 0.36
25 0.36
3 -0.82
33 0.4
34 0.4
35 0.5
4 -0.99
5 -0.7
6 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 6 donor
3 1 2 11 anion
4 3 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
010EE6B500000001

> <PUBCHEM_MMFF94_ENERGY>
15.7528

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 16732986465989072321
10912923 1 17704077329942057184
11858739 19 18343017749232383950
12555020 224 18408036321190016923
12596602 18 16559027178209238386
13167823 11 17989486337871911718
13237642 15 12607404407535321942
14123238 8 12391511996633728218
14251731 8 17894632539253621994
14251752 14 15647324200972559898
14251764 75 11309474950815801010
14366163 111 14273462483362885726
14573314 32 17675923175187720742
146900 427 9367343739069519238
15242439 84 17530961388870148185
17834072 8 17749385957875805143
17844677 252 16443355294363949068
18186145 218 17168139083059785249
19489759 90 16415480428606095299
200 152 18343861130237406569
20325693 3 15430036565491793795
20621476 91 13613938055391490181
20645477 70 18260552259772446562
21728266 224 16988553624313114191
22646028 1 18060139842675975402
22943178 12 17678464279471401920
23402539 116 17846498110649497961
23532345 12 18272376347566915728
23559900 14 18261956357780887624
23590187 130 16732983102734306111
23590187 198 17989489597688707822
32948 21 17530679888239730476
4463277 69 18271812272711728126
5207 123 18337674101452278014
5281201 14 17095811013477361068
573450 72 17489591155831666219
633830 44 17313097605001434057
90127 26 17095245855969102785
9971528 1 18410570700129581096

> <PUBCHEM_SHAPE_MULTIPOLES>
277.03
13.03
1.75
1.08
2.37
0.09
0.02
-4.28
-1.21
2.39
-0.44
-1.51
-0.14
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.599

> <PUBCHEM_SHAPE_VOLUME>
171.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$