5356261
 OpenBabel05082101313D

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.8334   -1.2522   -0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.8654    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.9343    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.6631   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    2.7089   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    0.8599   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    2.9427    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.4987    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -2.2419   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -1.6318   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -0.9164    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -1.5218    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.7895   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.4850    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -0.2165   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    0.0880    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    0.2222   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    2.5125    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    0.9980    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.1275   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    2.6161   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    3.6730   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    2.1466   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.7155   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    1.4128    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    2.0056    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    3.5895    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    3.4298   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -3.0529   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537   -2.6804    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -1.2531   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -1.8881    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.1357   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.5805    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.1158   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    0.4307    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    0.6678   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  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 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5356261

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.29
11 0.03
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
6 0.06
8 0.66
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe
6 11 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0051BAE500000017

>  <PUBCHEM_MMFF94_ENERGY>
27.4484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339931402692035132
10759866 29 17821733836422411948
10980938 120 18337392742012279926
11086676 242 18335132086350524784
11615756 56 18334571317765775063
116883 192 18267868285341852492
12422481 6 17838085640386604937
12553582 1 18411707616179378808
12596599 1 17775015616742382119
14251745 187 18267574715484171761
17357779 13 18339637828718280652
18186145 218 18342745078601546175
18219364 16 18261960751115466067
18785283 64 18044394931151759065
20606313 2 18411135848557469398
21639500 275 18339917229294326567
23557571 272 14907904898745944307
3472631 163 15769783429365245011
3524813 1 17967803938617830437
474 4 18413392046549787763
5939293 188 18339642355846087740
7832392 63 18197217155849466510
81228 2 18047759199834124240

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.26
2.85
1.2
1.73
1.82
-0.15
-0.43
-0.39
-1.49
0.25
0.49
-0.18
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
674.261

>  <PUBCHEM_SHAPE_VOLUME>
200.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
