59805478
  -OEChem-04242409523D

 26 26  0     0  0  0  0  0  0999 V2000
    0.7529   -0.0902    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    2.2965    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -2.3060    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    0.0576   -1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.0184    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.8561   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.6718   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    1.1719    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -1.1375   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -0.1321    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -0.0041   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -0.0517    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.1029    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.0175   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331    0.1151   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.2938   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    1.2621   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -1.0582   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433   -1.0278   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.0952    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.6738    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    0.9526   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.7860   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.6870    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -1.0616    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736    0.2017   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  3  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59805478

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 0.06
12 0.66
13 0.2
14 -0.2
15 -0.18
2 -0.57
26 0.18
3 -0.57
4 -0.57
5 -0.08
6 0.06
7 0.06
8 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 10 11 13 14 hydrophobe
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03908F2600000001

> <PUBCHEM_MMFF94_ENERGY>
18.6649

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17917996070939075267
11471102 20 18410579495984927608
12500047 106 18187651361559047819
12730499 353 18260275169604053915
13167823 11 18202280325544385983
13760787 19 18201718496266186087
13760787 5 17917438644218573153
13836976 161 18273497875001852910
14251717 144 18410859832600489762
14573314 32 18113898226433819397
15242439 84 18113621183747241931
17834072 33 18341328976934758383
17834076 25 16587742040901251885
18222031 100 16343696643408043305
20645477 70 18410856516875330655
22289505 5 18260544502634528101
23402655 69 18410295817515836257
23557571 272 16732979778377060519
23559900 14 18334577970554020233
23590187 302 18411140233819194872
29717793 49 17704076170612110525
3060560 45 18412550920523609702
4072396 5 18334564755810030208
465052 167 17917716798753385271
522135 26 18411981351482103531
5374978 207 10881398738197015135
8272917 22 18271252624992227151

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
11.59
1.43
0.94
17.74
0.01
0.05
0.32
3.07
-2.2
-0.12
0.33
0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.094

> <PUBCHEM_SHAPE_VOLUME>
164.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
