18218218
-OEChem-12252222193D
38 37 0 1 0 0 0 0 0999 V2000
-1.1739 -0.9723 1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 3.0331 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 2.5989 -0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 -1.2733 -1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5570 -1.4618 0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 0.1688 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 -2.6690 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 -0.4153 -0.7926 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0391 -1.2991 -0.5797 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1522 -0.2813 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 0.8643 0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1026 -0.7007 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 0.9600 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1211 0.0578 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 0.4835 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 -0.2574 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 2.2285 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1337 -1.0648 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -0.9075 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 -1.3686 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 -1.2778 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5832 0.2232 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 1.0366 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7823 1.4862 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 0.8620 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 1.5983 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1699 0.3030 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 -0.8885 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 0.6000 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2669 1.5367 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0609 0.4485 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 0.0454 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -3.0919 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -3.2315 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 0.6781 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 -0.8289 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 3.9216 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6176 -1.7809 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 1 0 0 0 0
2 37 1 0 0 0 0
3 17 2 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 18 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18218218
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
107
153
73
190
229
161
46
142
201
124
146
232
175
147
158
6
132
54
222
93
224
150
133
208
52
97
213
193
214
103
108
225
88
23
207
126
145
191
151
180
12
18
176
92
116
100
233
130
99
4
43
199
230
32
119
223
36
188
96
17
159
31
113
231
77
154
91
152
167
189
196
186
47
101
177
3
169
137
61
226
183
117
27
81
72
192
29
218
82
155
5
206
168
210
156
95
197
86
109
182
106
60
65
114
62
139
149
9
38
216
134
87
185
165
212
14
26
122
34
102
187
83
184
120
160
11
228
211
105
44
42
172
40
200
71
30
19
37
121
140
25
76
55
173
13
181
195
80
64
138
194
2
78
179
204
10
51
58
98
89
170
75
209
202
67
220
205
90
112
227
39
136
174
162
50
24
203
94
63
118
148
59
198
163
111
123
141
157
221
84
143
41
85
22
57
178
20
15
70
28
166
21
49
74
217
68
131
127
33
129
35
219
48
215
16
66
144
135
7
125
79
110
128
53
104
56
171
8
115
164
69
45
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.36
12 0.57
16 0.06
17 0.66
18 0.66
2 -0.65
27 0.37
3 -0.57
33 0.36
34 0.36
37 0.5
38 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 17 anion
3 4 5 18 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
0115FCEA00000001
> <PUBCHEM_MMFF94_ENERGY>
22.3198
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.014
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17240479217895979681
11458722 120 18343306929469932049
116883 192 18342176631358803212
12553582 1 18339070506678335106
12788726 201 18190463758100326794
12916754 54 18268140028465976455
12932764 1 17750215041483462155
15099037 51 18412263917765674823
17041 50 18409441509776356908
17804303 29 18335421283462266175
17834072 8 18342737386720553767
18186145 218 18187915227438421713
20286276 3 18124320655745901551
20645477 70 18272368715425744334
20671657 1 18264212576878543629
20671657 53 18413671309781605032
20832881 197 18335420132041740122
20871999 31 18188211996572432908
21069387 34 17489295425884724743
21285901 2 18196660600711965966
22079108 93 11314323770685048254
23175994 123 18410863130955583349
23402539 116 14476675266085459993
23419403 2 13698167221542829597
23557571 272 18200024046385551672
23558518 356 17975971278361546267
23559900 14 18059569235112363840
23598291 2 18269828877877769727
314173 41 18412267233559769526
314173 85 18201443541345047786
474229 33 9294993674543093421
5486654 2 9006763303018509153
58051976 100 18410292557921170839
6049 1 17896605174761812139
7364860 26 18198057182590902864
74978 22 18339923834964648595
81228 2 18193848046274631312
9709674 26 18120366824775162003
9882013 296 11312055452485301238
9971528 1 18131062744998631880
9981440 41 17477471475340234601
> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
9.39
2.49
1.2
0.09
1.39
-0.04
-3.61
-0.95
1.17
-0.07
0.12
-0.01
0.56
> <PUBCHEM_SHAPE_SELFOVERLAP>
638.791
> <PUBCHEM_SHAPE_VOLUME>
199.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$