24117
  -OEChem-10241503333D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.8201    0.7914    0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.2185    0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    1.8314   -0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.2765    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -0.1140    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.0495    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    1.0746   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -1.5775    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    0.5467   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    0.6404    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -0.7794   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    0.3580   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.7051    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073   -1.0749   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -0.5284    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -0.9043   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -1.6958    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    2.1082   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -2.6081    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    1.1681   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -1.1900   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    0.7969   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.1466    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -1.1992    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490   -1.8543   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -0.6124   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  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
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24117

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
226
140
43
179
28
194
159
34
277
263
116
255
6
165
5
189
87
256
51
57
90
275
142
173
16
202
92
40
169
221
168
61
200
67
2
241
9
100
30
20
72
47
239
27
64
224
274
107
53
81
232
164
183
19
83
157
225
276
66
25
252
269
52
230
71
23
33
227
124
245
219
102
4
62
250
162
149
130
272
176
48
82
211
180
70
133
32
196
206
104
121
214
155
185
22
143
21
248
91
154
7
45
270
56
10
24
231
218
251
115
98
41
29
204
120
246
113
242
156
192
3
146
163
75
36
14
223
212
55
208
109
262
86
228
205
190
50
128
11
69
97
188
35
93
249
254
42
17
74
243
266
247
8
119
209
31
199
59
18
114
44
15
244
135
112
129
153
260
101
236
161
13
117
268
73
201
84
138
37
95
147
195
220
167
144
99
258
151
184
233
174
237
240
49
152
127
63
207
123
234
80
118
150
261
94
88
122
235
39
273
217
191
187
181
158
210
215
54
166
108
134
203
222
60
148
197
264
85
137
170
125
267
79
111
96
160
136
141
58
77
131
257
182
12
26
38
238
145
186
105
68
271
126
46
253
171
110
193
177
178
172
198
103
213
89
76
132
265
229
175
216
106
259
65
139

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.66
11 -0.15
12 0.42
13 -0.29
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.08
5 0.34
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 4 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00005E3500000001

> <PUBCHEM_MMFF94_ENERGY>
31.1176

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18113341903235153465
12251169 10 11095883791595098873
12555020 224 18341886411981698175
12596602 18 13758348960735607550
12916754 54 18339927142405795841
13214271 11 9655575206121688585
13288520 33 18413109454680723879
13690532 89 18344146994834191506
14123238 8 10303810986385346258
14251718 22 18334297591474380358
14252887 29 16200158664650787150
14350574 20 18260833730274776859
14455015 7 17918279744580514022
15242439 84 18408881832466708768
17834072 33 18335423504192447436
17834072 8 18335416854965803766
17870717 6 18409455764788883663
18186145 218 17677319619580017529
19050596 39 12463565209768149571
193927 3 17917725590867684614
1986462 14 18334857225280564917
200 152 17918272060656908315
20325693 3 17894349977950846215
20374829 77 18335699421381133122
20432913 95 16487260954298555030
204376 136 12179845004628531256
20645477 56 10953461829808756770
20645477 70 18343302574547232070
20671657 53 18272376394627108504
20871999 31 18113618962932723172
21119208 17 18186235143284648961
21267235 1 18334581269822288763
221490 88 18190748728679405906
23402539 116 17775001267557514377
23402655 69 17531520988585723853
23403322 49 18342739615360427739
23559900 14 18339353162533727528
23590187 198 15985105202089828902
26918003 58 14189569754568758447
3004659 81 17822571600196267738
4214541 1 18409729538841753025
57265010 4 12247677192939944245
58051976 100 18187642531164185715
9709674 26 18118403079722278227

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
12.09
1.42
0.81
11.61
0.02
-0.08
-4.21
-3.45
-0.43
-0.04
0.03
-0.06
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.475

> <PUBCHEM_SHAPE_VOLUME>
157.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
