53411103
  -OEChem-05102413473D

 34 33  0     1  0  0  0  0  0999 V2000
    2.0600    1.8299   -0.0105 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9293    0.7880    0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.6780    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -0.8356    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.5325   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -0.7059   -0.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9927   -1.9624    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.4205    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.8902   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.4354   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.9888   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    2.1294   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.8564    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -1.7869    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.0610    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.3284   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    1.4153    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    0.1344   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -2.0777   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -2.8513    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476   -1.9630    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.4138    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.2041    2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.5408    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    0.0567   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    1.0914    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.3771   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -1.2824   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -2.8802   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -1.9687   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.0956   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088    1.9691   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    2.3701   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    2.9948   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53411103

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
10 -0.11
13 0.91
2 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032EFD1F00000002

> <PUBCHEM_MMFF94_ENERGY>
28.6459

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.632

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 18271512127232398860
12138202 97 18411976958078855935
122479 349 18040718043608374149
124424 183 18261116210453332098
12932764 1 18265073425557919498
13571099 52 18335700516086194654
14614273 12 18200321042667545479
15276787 5 17458336416973225784
15775835 57 17822289020674087093
15852999 172 18201149979687041174
16945 1 17986413104103886630
18186145 218 18195534692658345141
18380122 1 18197520590677846563
20653085 51 18126575518192580617
20711983 171 17894914066017886100
21028194 46 18129668637490517354
21524375 3 17823132316317710677
21947302 44 18268427936543865845
22096605 113 18202279169617557741
228727 97 16056881312455733139
23211744 41 18337687393806684546
23382010 3 17916283014442566967
23402539 116 18190168161218932015
23500284 214 18260834761093613457
23557571 272 18264226814774069127
23598294 1 15794309157061559193
25610 171 17677353695665791281
2748010 2 18201175324515785062
305870 269 17386840621784716955
3248919 1 17418105282017844682
6333449 129 18408040732326495671
8030462 33 16487262023413212603
81228 2 17751390415387814571

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.72
2.12
1.45
1
0.07
0.33
3.8
-0.2
-0.73
-0.61
-0.39
-0.43
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.083

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$