59055560
  -OEChem-04182420183D

 43 42  0     1  0  0  0  0  0999 V2000
   -2.0268    1.5414   -1.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.6836   -2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -1.2367    2.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -1.4296    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.0546    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.5210   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    1.6567    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    3.0033    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.9933    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    1.7559    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -2.2442   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    2.9548   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    2.0015   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -2.1689   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -1.0210    0.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4269   -2.1072   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -1.1270    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -2.0408   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    0.3604    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.3652    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -1.7369    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -0.1408    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.2811   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -3.4827    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.6118   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    1.3715    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.8719    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    3.3100   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    3.7753    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    1.1165    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    2.4770    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -3.0586   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.3295   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    2.6500    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    3.9503   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.7848    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.4198    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -2.7553   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934    1.1453    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    0.5646   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    0.4426    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.9251   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -1.1913    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  3  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59055560

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
156
47
272
175
269
87
99
10
216
271
107
121
36
238
55
188
160
218
17
16
67
179
222
268
258
259
254
284
92
23
205
29
241
81
142
240
286
164
101
275
157
119
161
245
79
297
62
232
237
56
152
212
26
145
230
296
220
83
298
114
229
184
165
120
115
46
263
215
244
130
64
53
182
2
71
250
80
171
136
139
96
253
111
13
60
98
33
288
41
292
48
108
266
4
100
294
252
213
73
25
163
291
75
168
223
70
176
173
192
265
78
69
204
206
209
178
148
278
44
151
208
239
52
85
128
243
154
86
247
112
133
170
20
169
197
34
228
97
113
224
225
177
131
287
137
214
94
158
15
233
6
159
132
134
143
234
226
183
54
217
242
262
274
124
149
248
9
45
146
210
51
281
39
185
235
267
174
282
283
14
202
285
84
74
221
37
180
155
22
256
125
289
65
162
201
12
191
257
280
7
231
57
109
8
295
118
203
195
89
18
68
138
264
181
43
61
19
135
90
122
40
11
140
24
270
219
227
186
88
276
290
30
58
189
21
211
153
5
236
193
246
77
199
123
196
126
91
150
251
35
50
141
102
105
190
249
72
66
28
31
93
3
116
166
293
63
104
279
82
198
95
117
260
277
200
59
187
273
144
49
129
38
207
32
42
76
194
110
261
27
106
127
255
147
172
103
167

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.29
11 0.2
12 0.06
13 0.66
14 -0.2
15 0.42
16 -0.06
17 -0.29
18 -0.09
2 -0.57
3 -0.68
30 0.15
31 0.15
37 0.15
38 0.15
42 0.5
43 0.4
5 0.14
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 1 2 13 anion
3 4 5 9 hydrophobe
3 6 11 14 hydrophobe
4 7 8 10 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03851DC800000001

> <PUBCHEM_MMFF94_ENERGY>
7.3686

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18339072821966232754
10708813 3 17984977352223501159
11244481 83 17100059625196694787
12156800 1 15762237351977551620
12633257 1 18272078401316940754
13075007 39 18117018726448975099
13402501 40 18267860584428372473
17859628 37 18273498991624758198
23419403 2 18339920394843544349
238 59 17696145363028479020
35225 105 17390477758741229686
3524813 1 18267583507292639559
5282274 181 18198061580357566179
5283268 108 18337121080972602203
539174 4 18058731432726571795
6992083 37 17763444515401417042
81228 2 17612904524824550431

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
6.53
4.06
1.91
3.21
0.98
0.23
-2.31
-3.77
-1.3
1.02
0.58
0.53
1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.97

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$