11067683
  -OEChem-04182419163D

 56 56  0     1  0  0  0  0  0999 V2000
   -0.5897   -3.6140   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -3.6417   -0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    3.6348   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    4.1622   -1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -2.7580   -0.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2141   -2.2391   -0.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8014   -2.5184   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9280   -2.0112   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -0.6050   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -1.2968   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.3549   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -0.2848    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.1531   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -0.2368   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.2508    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -0.4661    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -0.8245    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.1568    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -1.0124    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.9353    2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    1.5974    1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.5962    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    2.6162   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    3.5527   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -2.8963   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -1.6285    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -2.5029    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -2.3126   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -2.6817   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -0.3693   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -1.2471   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -4.4288   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    1.3347   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.5339   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.5853    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.0929    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.5521   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -1.1493   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -0.7813    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.7473    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -1.2711    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    0.4406    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.0322   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -1.7462   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.5854    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.0956    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -1.8188    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2258   -1.2695    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    2.9324    2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    0.5897    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.6045    2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    2.3439    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    3.6026    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    2.9614   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    1.6143   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    4.2398   -3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  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
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11067683

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
10 -0.29
11 -0.29
12 -0.29
13 0.14
15 0.28
18 -0.29
2 -0.68
20 -0.29
21 0.14
23 0.06
24 0.66
25 0.1
26 0.1
3 -0.65
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
4 -0.57
45 0.15
49 0.15
5 -0.05
56 0.5
6 -0.05
7 0.51
8 0.23
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 20 21 22 23 hydrophobe
5 11 13 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A8E12300000001

> <PUBCHEM_MMFF94_ENERGY>
14.3717

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
12104220 1 17894633656725867338
12156800 1 17688820429586293233
12166972 35 18193829564872432511
13773456 30 17687457971239223612
13941206 138 16965211262943800692
14117953 113 18338807693324054549
15003188 8 18194696882014954169
20600515 1 18271818933557313613
238 59 16821371464260884933
4409770 3 18189034431064190501
445580 44 18334296440048884504
469060 322 18409733932535196724
56638632 33 18269551813627224760
9981440 41 17759226407020731644

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
10.51
5.06
2.25
23.82
1.44
0.26
-5.1
7.71
-4.9
-2.55
-0.51
1.92
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.169

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$