5283337
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.6131   -1.9350    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -0.5025    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.9697    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -1.1903   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    1.1675   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.4310   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -0.5000   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    1.2389    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.1041   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -0.7834    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -1.0525    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.5661    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    1.3814    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.5632    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -2.2300   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -1.2240   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    1.2488   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    2.0406   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    1.9987    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.4872   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -1.0965   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -0.3884   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    1.1410    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.4589   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    0.2988   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.3285    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5283337

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
17 0.15
23 0.15
26 0.06
3 0.14
5 -0.29
6 0.14
8 -0.29
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00509E0900000043

>  <PUBCHEM_MMFF94_ENERGY>
2.1624

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14764358171045340977
11031198 65 13695859316544651089
12932764 1 18271261476788098369
13549 16 18261941995431004709
14390081 3 11602822453285582933
15757776 16 18339643442446167276
17834072 14 18264746840528733792
18619055 16 18337389447751212893
20201158 50 18260548935177738994
20645477 70 18270965747088797407
20653085 51 15574715811427473973
20742870 56 18187353320750596709
20828058 19 18201998845924281821
22169311 14 14332585374728673743
23552423 10 18265346164402273553
3248919 1 17894635893412408400
6338986 31 18341603819832987453
9882013 296 13614229434367651279

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.98
1.74
1.04
1.11
0.23
-0.05
2.6
-1.19
-0.84
0.18
0.42
0.03
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.327

>  <PUBCHEM_SHAPE_VOLUME>
127.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
