14889929
  -OEChem-09042102523D

 26 25  0     1  0  0  0  0  0999 V2000
   -0.0267   -0.1757   -0.0884 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -1.5864    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.3946   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -1.8912    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -0.1325    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331    1.2571   -1.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.3550    0.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2864    1.0352    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.9890   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.2748   -0.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6494    1.4060    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -0.5588   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.5777    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.2501    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    1.6371   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.7008    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    1.5928   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.6612    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.3626   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    2.0223    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    2.0672    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    0.9323    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    0.7758   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    1.8466   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -2.1656   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -2.4185    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  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 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14889929

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.33
12 0.66
13 0.66
2 -0.65
23 0.36
24 0.36
25 0.5
26 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 0.06
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 12 anion
3 4 5 13 anion
4 1 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00E333C900000001

> <PUBCHEM_MMFF94_ENERGY>
17.6039

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.863

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 17385730170564040445
12932764 1 18407761438787106515
13296908 3 18409444795331522684
14144814 61 15626219138979215837
18186145 218 18272657848123194538
190213 19 16702299040143312055
1986462 14 18259703389456081223
20279233 1 18410284817941151861
20281407 28 18408042913747960301
20339313 130 17918281952246510184
20645477 70 17988631961581332364
22169311 21 18410566292870311754
22485316 2 18335416863745596682
22943178 12 18410564098173879876
23402539 116 16588023485929242758
23402655 69 12973875997050070206
23557571 272 17677316256610478524
3248919 1 16845569824700562525
528716 315 16226052201775646537
9882013 296 18057603363671230023

> <PUBCHEM_SHAPE_MULTIPOLES>
242.93
8.53
1.48
1.18
0.22
0.25
-0.02
0.98
0.6
-0.31
0.08
0.22
-0.08
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.963

> <PUBCHEM_SHAPE_VOLUME>
153.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$