9548885
  -OEChem-04182404033D

 56 55  0     1  0  0  0  0  0999 V2000
   -4.2593   -0.5046    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.1771    1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    2.5976    3.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    2.7243    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    1.7048   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    2.3335   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    2.5773   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    1.4544   -2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    1.9386   -2.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    0.9017   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.1909   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.4829    0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3723    2.0564   -1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.0564    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -1.4151    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -1.5597   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    0.6387    2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -1.9475    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -3.8823    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -2.2946   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -3.0006   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -4.0211   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856   -3.3251   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    2.0819    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.5127   -3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    0.7279   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    2.5300   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    3.3043   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    2.8460   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    3.5310   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.2711   -3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    0.4779   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    2.1015   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.6721    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    0.9424    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.8117   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.6837    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    2.2148   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    1.3872   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    3.0192   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.1507    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.6492    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -1.4985    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -1.9874    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -1.7503   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    0.0673    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.5839    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -1.4271    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -3.6344    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -4.8906    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.0812    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -3.2625   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -4.7632   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -3.5318   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    0.9951    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    3.5360    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548885

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.14
11 -0.29
12 0.42
15 0.14
16 -0.29
17 0.06
18 -0.29
19 0.28
2 -0.4
20 -0.15
21 -0.29
22 -0.29
23 -0.15
24 0.66
3 -0.65
33 0.15
36 0.15
4 -0.57
45 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 14 15 17 18 hydrophobe
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091B45500000002

> <PUBCHEM_MMFF94_ENERGY>
13.6195

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 17200517608896168412
12539773 59 14015433792944797230
13642711 20 17487607762200533248
13947920 24 17976528417904470630
238 59 17261811851523307879
2803657 2 13226888577498097911
35225 105 17265493265851076246
3524813 1 17690534421779251031
445580 8 17896872360445677932
469060 322 16247180064811653821
57091435 65 18114188523030977542
58250162 1 17469587964278707326

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
5.9
5.31
3.62
2.97
2.98
3.3
-0.26
-0.61
-3.26
-2.9
-1.25
-3.62
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.33

> <PUBCHEM_SHAPE_VOLUME>
288.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$