5365982
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.7167    0.8731    0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    0.0247   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -0.2171   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.0658    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -1.0964   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    0.8227    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.6912   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -2.5290    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    0.4908   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.6776   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8408    1.5328   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471   -0.8853   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    0.7724    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    0.5010   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -0.2103    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -0.6534   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    0.7779   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    0.3595    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -1.0427    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    1.8625    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -1.4414    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -2.9578   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109   -2.5961    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -3.1590    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    1.4539   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.8101   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686    1.2532    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    2.5216    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469    1.6247   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599   -0.8675   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -1.6184   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396   -1.2425    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    1.7985    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311    0.6888    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -0.1319   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -0.0120    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477   -1.2408    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  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>
5365982

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.06
14 0.66
2 -0.57
20 0.15
21 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051E0DE00000024

>  <PUBCHEM_MMFF94_ENERGY>
12.9612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 10087638212661076113
11089746 13 18408598184526813736
11287383 113 16630525167323577717
114248 4 16057162813033338425
12119455 92 18040151825258531195
12596602 18 14129351688917799957
12714333 28 16845290531730904857
12815109 37 9655578512872057273
12916748 109 18202008728327505913
13288520 33 9727630610206382201
13533116 47 18130505228912374794
13740256 8 10303802199209416701
14123238 8 14620797097763702233
1420 363 8286200556873896840
14251718 22 17203607103246637967
14252887 29 11314306131286246009
14341114 176 14345799348642479164
14350574 20 11959722781379963289
15501527 24 12463569603920593984
15527383 91 10953744408692568503
15531645 54 18409450272000147250
17834072 8 18412270519467934534
17834076 25 17530684308082909153
19489759 90 18334574651124672369
200 152 12247684867767024434
20300324 65 16486981669860634665
20645477 56 18410576223246202260
20645477 70 16558483998010704316
212847 35 18261115188325124716
21524375 3 18412829096659488039
2297311 6 10665221527998433298
23402539 116 18272082816411042917
23402655 69 18130788924086009757
23536379 177 16272214063179756653
23590187 156 18131347535679376475
2767999 5 18410572877224358417
2916195 48 18130781291391379688
351380 180 18272651255164129744
351380 3 10159697980010815709
366044 4 18410575097701319011
42788 4 18342738528728388136
59755656 520 18335413586580698127
6430166 295 18407761447619582144

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
14.7
1.58
0.87
3.62
0.87
0.06
-5.37
0.14
-1.18
-0.11
0.27
-0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.887

>  <PUBCHEM_SHAPE_VOLUME>
185.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
