14542705
-OEChem-09042105533D
40 41 0 1 0 0 0 0 0999 V2000
-0.7037 -0.1647 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 0.4894 -0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 -2.2800 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -2.1466 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 -2.3200 1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 2.5353 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 4.5295 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4708 0.1905 -0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 -0.1512 -0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0543 -1.6325 -0.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7740 0.5337 -0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8358 -2.3038 0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5730 -1.5131 -0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7599 1.9699 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 -1.5662 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -1.4316 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5025 -1.1161 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 3.8331 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 -0.8402 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 -0.5245 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 -0.3866 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 4.2955 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -0.0500 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 -1.7400 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 0.5594 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7544 -3.3495 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -1.5166 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9176 1.9797 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 2.5622 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9004 0.4092 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9968 -1.8112 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8632 -1.4138 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -1.7946 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1124 -1.2208 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 -0.7389 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 -0.1749 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 4.2605 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 3.6668 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 5.3276 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 0.4446 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 18 2 0 0 0 0
8 21 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14542705
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
125
223
229
209
112
23
224
29
207
96
215
93
38
66
113
208
18
218
73
140
157
171
201
90
97
82
183
186
130
189
158
63
217
226
8
177
91
188
195
24
61
3
10
55
145
142
167
184
115
239
181
36
121
101
238
164
138
135
212
170
213
87
39
203
46
143
219
116
173
111
22
16
37
54
233
28
6
136
175
204
196
205
103
19
237
159
152
144
42
83
5
222
76
45
58
172
161
110
163
150
104
148
9
139
105
4
31
126
169
176
153
174
185
88
190
75
122
95
168
180
220
35
194
41
53
231
216
141
69
51
214
192
147
193
94
71
26
72
79
200
160
179
56
124
234
20
106
132
43
182
32
146
197
52
187
99
151
133
235
117
114
60
225
98
230
92
236
70
17
11
228
44
21
77
67
123
120
127
156
202
134
74
165
211
227
198
232
84
80
162
109
78
206
57
48
14
108
210
85
62
86
7
102
49
65
1
100
13
199
33
81
119
30
137
25
50
149
34
166
221
191
107
154
68
64
128
27
118
131
178
89
40
59
129
47
12
155
15
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.68
20 -0.15
21 0.08
22 0.06
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
40 0.45
5 -0.68
6 -0.43
7 -0.57
8 -0.53
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 donor
6 1 9 10 11 12 13 rings
6 15 16 17 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
2
> <PUBCHEM_CONFORMER_ID>
00DDE77100000002
> <PUBCHEM_MMFF94_ENERGY>
64.2018
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96
> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17976824182247437905
10498660 4 18410290277029260014
10670039 82 18336844035114996212
10871710 139 18267309728960964677
1100329 8 18410580582833712753
11578080 2 17026803498917498567
12107183 9 17470437440629067146
12156800 1 11503330927554106120
12173636 292 17979912705508524125
12553582 1 18410576167148065273
12788726 201 18337389323033936433
13140716 1 18336835280789686153
138480 1 15168829560514672644
13965767 371 17176028908313548140
14081887 123 18340195289946187968
14790565 3 17908425749637841649
14955137 171 18266202615847431067
15006816 218 17762334012915874976
15927050 60 17331123204928477855
15961568 22 18268142231937602176
167882 2 17834670874664963557
17134986 127 17258783616117015420
19591789 44 16752969264662769713
20510252 161 18267867177108219849
20715895 44 17318148551409450981
21344244 246 17549527952702138759
21524375 3 17399522225564094779
23402539 116 18412536631067546422
23419403 2 17827607534585133151
23557571 272 18411985749956058158
23558518 356 17760362198047158091
3298306 158 17761212519724781580
5048184 11 17762905364215866744
5312544 6 17256804495609680957
532947 4 17907013233187103549
7364860 26 18051412069698707261
7808743 9 18267309721072416184
81228 2 18340774715098712345
> <PUBCHEM_SHAPE_MULTIPOLES>
405.8
7.69
4.88
1.06
5.22
8.46
0.09
-3.55
-1.22
-2.7
0.79
0.55
-0.38
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
847.129
> <PUBCHEM_SHAPE_VOLUME>
227.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$