5365819
 OpenBabel05082101313D

 37 36  0  0  1  0  0  0  0  0999 V2000
    2.2499    1.0991   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -0.0357    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -2.0305    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.6547   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.0309    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -0.0857   -1.2084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5295   -0.5101   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    0.3543    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.6871    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    0.2139   -2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    0.8561   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    2.2562   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -0.0080   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    0.9767    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    2.2866    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -3.0153    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -2.1444   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -0.9777    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -1.3944    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -0.8197   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.1863   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.0317    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -3.6096   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.9199    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.4184   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -0.6714   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    1.0199   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.5598   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    2.2427   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    2.8413   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    2.7711   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -0.0398   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -1.0429   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019    0.4146   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874    2.6113    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    3.0343    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    2.1647    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365819

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 -0.28
12 0.14
13 0.14
14 0.66
15 0.06
2 -0.57
21 0.15
22 0.15
3 0.14
4 -0.28
5 0.14
6 0.42
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 11 12 13 hydrophobe
4 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E03B00000046

>  <PUBCHEM_MMFF94_ENERGY>
26.7266

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 10881672469780123311
11615756 56 18341044194458904353
12932764 1 18270974431807938773
13134695 92 17908411464122187559
13294875 104 18340768148325954970
14251711 518 17317911382967088789
14817 1 13679467878960238222
15775835 57 18335418018960060792
15852999 172 18114173142832068435
18186145 218 18059581231019370153
192875 21 17604136091486479805
20233049 118 18335707100803763832
20379382 53 14635153477196513614
20511035 2 18261400983606613303
20767249 145 17967524653768524032
21524375 3 18272365425179998202
21731516 1 11815894531431746053
21947302 44 17774729743898436440
230 275 18412832373497813411
23419403 2 17397793827988217850
23526113 38 17986980529660812926
23557571 272 18055924444166043455
23598294 1 17389128898845571483
2748010 2 17980500153987043475
2803657 2 17261321293291302465
298252 57 17389703883381583574
3286 77 18266733593816153815
3797600 57 16013562959318226984
5262128 65 17203063884457701837
7364860 26 18270114587529073779
8050 44 18272086145095177849
81228 2 17619934067301028611

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.38
2.57
1.78
4.09
0.38
-0.82
-2.44
-0.38
-0.27
0.7
-1.5
-0.47
0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.59

>  <PUBCHEM_SHAPE_VOLUME>
183.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
