5365794
-OEChem-10271507113D
42 41 0 0 0 0 0 0 0999 V2000
-1.8171 -1.3972 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1327 0.5614 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 2.2256 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 1.4778 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 1.8726 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 -0.0142 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 0.7286 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0205 0.4470 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 1.6441 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 -0.4926 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -1.9888 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 -0.0534 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8251 -1.8743 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 -0.3012 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -3.4430 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5197 0.6077 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 2.0466 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0723 3.3018 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 2.1308 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 2.5142 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 0.0628 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8525 0.6498 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 0.1750 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 1.6531 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 0.8504 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 2.6073 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2603 -1.5025 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3936 -1.9163 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2839 -1.1209 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1785 0.0622 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 -2.6187 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -1.9818 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8868 -2.1067 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -0.9933 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 0.7060 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 -0.5089 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 -3.5313 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3947 -3.9798 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 -3.9313 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6027 0.5105 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5091 1.6797 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4033 0.1594 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 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 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5365794
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
203
199
196
164
190
195
62
39
207
87
194
41
40
249
102
29
48
107
110
47
100
200
220
163
202
130
182
192
84
119
99
149
106
245
239
96
49
129
208
146
143
244
26
115
148
230
71
138
52
142
242
45
157
17
241
114
137
215
89
20
237
248
60
185
170
125
224
16
77
226
111
222
250
79
218
167
205
181
206
42
201
133
35
147
204
175
126
113
128
120
76
219
131
4
145
211
179
61
6
68
37
82
151
33
174
141
85
187
235
80
144
169
251
155
109
209
22
166
34
9
198
86
21
27
63
72
132
212
104
53
56
136
90
186
70
50
240
236
127
36
116
189
223
176
118
228
231
217
57
32
81
229
246
88
162
51
65
171
238
83
97
183
64
221
124
15
227
78
24
91
173
165
154
193
59
180
7
14
168
135
213
94
44
216
43
160
108
156
66
191
5
67
188
117
8
177
55
28
158
139
153
161
73
105
134
152
46
13
2
123
247
95
210
38
101
184
23
172
11
30
92
112
214
150
12
31
140
197
25
3
225
18
58
75
93
74
232
122
10
19
178
159
54
243
69
233
121
103
234
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.28
11 0.28
12 0.28
13 0.14
14 0.14
2 -0.56
22 0.15
23 0.15
3 0.14
4 -0.28
5 0.14
6 0.7
7 -0.29
8 -0.29
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 10 13 14 hydrophobe
4 3 4 5 8 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <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>
0051E02200000001
> <PUBCHEM_MMFF94_ENERGY>
18.6542
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131064970161034527
10366900 7 17203338810147050976
10616163 171 17977390760889321206
12500047 106 18196654218448871405
12592029 89 18259988137224420963
12670545 2 18187081728630881698
12715332 25 18413670227376084391
12788726 201 17988097616158270112
14115302 16 18411985797074097664
14178342 30 17833540576443097552
14251717 144 18411420579388422239
16752209 62 18340779130357026664
17834072 14 14045750322167489321
18511873 20 18411702110041387125
19784866 9 18341622460682278841
20645477 70 18260832617741266036
21501502 16 18121779688447077926
23558518 356 17684646915174912539
23559900 14 18200879582027209252
34934 24 18263927803467182916
42630746 31 18342182133607230223
465052 167 17967259693431677219
537710 114 18411702054016901803
539174 4 17410235918447210274
57426455 114 18201155554865658953
58051976 100 18115876367768433205
59755656 215 18115304454883098349
6138700 20 18264774251036988278
81228 2 17273164360635988512
> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.52
2.92
1.05
6.95
2.11
0.35
0.15
0.38
-0.93
-0.43
-0.77
-0.29
-0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
590.516
> <PUBCHEM_SHAPE_VOLUME>
199.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$