7733
-OEChem-09042108393D
30 30 0 0 0 0 0 0 0999 V2000
-1.1985 0.7629 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 -0.8130 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 2.1937 1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 -0.5532 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 0.4520 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 -1.8617 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4521 -0.8240 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 1.8752 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 1.5142 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2891 1.6569 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2529 0.0665 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 -0.5219 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 -1.9112 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 -2.0363 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 -0.1258 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 1.3731 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 0.0352 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1623 -2.5735 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 -2.3305 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -1.6921 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1337 -1.5185 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 0.1026 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1739 -1.2608 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 1.2912 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 2.9299 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 2.1483 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9521 1.7044 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7908 -0.0381 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 -2.7203 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 -2.8804 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7733
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
133
228
207
10
239
195
84
158
119
233
21
48
222
94
61
44
223
117
248
185
247
53
56
55
124
241
232
231
38
45
205
1
242
32
167
47
9
203
144
91
246
90
211
194
235
199
76
5
154
105
121
128
114
57
96
178
120
151
102
63
186
197
164
42
170
81
110
99
3
177
221
122
41
150
15
12
182
244
161
67
183
30
152
73
7
172
4
240
8
79
106
83
190
245
49
107
54
93
142
130
143
17
70
234
104
78
43
25
220
193
71
201
14
174
80
243
175
66
215
35
196
212
125
217
179
34
157
171
74
136
200
131
168
187
198
13
108
87
156
141
16
58
214
227
210
33
68
64
139
72
155
101
189
113
89
127
116
159
153
92
138
147
135
140
208
23
36
69
145
115
229
19
184
22
209
238
39
134
162
192
111
226
6
27
166
160
86
146
18
85
40
123
148
20
218
206
37
82
31
28
59
225
129
249
109
24
118
51
52
60
62
75
163
213
202
98
149
132
188
137
97
230
77
88
216
50
26
219
176
165
180
100
65
181
173
11
112
191
169
237
126
204
103
224
95
29
236
46
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.66
11 -0.04
12 -0.15
13 -0.15
14 -0.01
2 -0.28
28 0.15
29 0.15
3 -0.57
30 0.15
5 0.28
8 0.06
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
5 2 11 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <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>
1
> <PUBCHEM_CONFORMER_ID>
00001E3500000002
> <PUBCHEM_MMFF94_ENERGY>
10.2107
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18411699846567254843
11067466 332 18340203098144056088
11086676 242 18412256238074070574
11321824 6 17178537984746242050
12382932 28 18201994439045190963
12400797 245 18339071606110724958
12553582 1 18341893034667715823
14251705 54 18408885118328076603
14251711 518 18410849958328452935
14251717 144 18337950203245747999
15375462 189 18340490074957788769
15757776 16 18259984903034853924
20201158 50 18260267481501681099
20291156 8 18409450245740077275
20442098 301 18273214222592611527
20645477 70 18334853970038395519
2255824 54 17977670028363890797
23500284 5 18339362942311072785
8199 65 18337110193119873174
> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
6.15
2.54
1.07
6.3
0.13
-0.11
-3.24
-0.72
-1.08
0.06
-0.32
0
-0.57
> <PUBCHEM_SHAPE_SELFOVERLAP>
540.548
> <PUBCHEM_SHAPE_VOLUME>
161.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$