60985
-OEChem-10261508283D
42 41 0 1 0 0 0 0 0999 V2000
-1.2588 -1.4324 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9872 -0.1166 1.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 -1.5493 -0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0695 -0.8929 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 -1.5881 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 0.5099 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -2.9561 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 -2.2099 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3348 1.5194 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7577 0.3210 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 2.3313 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 -0.4051 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7041 -0.6531 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 1.5016 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 3.3215 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 2.2990 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -0.9589 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 -0.8465 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 -1.5406 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 -2.1485 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 -0.5733 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 0.8448 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 0.4470 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 -3.3886 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 -2.9271 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 -3.6315 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -3.2349 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 -2.2721 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 1.5954 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0339 0.7138 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3094 -0.1391 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 -1.1249 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -1.4532 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 2.0483 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 2.2029 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 1.1708 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0363 3.3016 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 4.3375 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 3.0932 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 1.9394 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 1.6942 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 3.3162 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 16 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>
60985
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
164
104
75
52
226
172
53
72
5
183
21
209
159
218
9
182
33
45
131
163
17
241
76
1
30
205
133
83
187
232
38
32
148
220
136
113
147
134
155
56
210
173
192
124
116
240
111
35
68
234
43
106
211
141
223
138
123
44
26
137
99
100
13
114
93
108
31
225
151
47
115
105
130
23
153
62
140
60
181
8
221
6
143
188
157
107
244
196
156
212
28
235
233
198
203
190
95
249
179
103
193
27
87
74
77
50
102
15
154
119
145
40
89
174
94
67
20
216
217
39
49
214
71
29
101
175
165
92
146
184
58
112
2
122
34
243
206
242
229
129
239
66
70
79
186
215
167
230
11
149
208
54
64
199
222
16
78
96
65
202
97
88
48
227
117
82
46
12
127
81
180
236
238
61
197
231
195
169
85
170
194
248
18
228
109
213
139
191
168
37
135
4
237
152
177
10
14
128
22
41
69
57
125
132
120
126
166
90
51
178
246
185
224
7
162
158
176
59
91
25
110
160
245
118
98
200
144
80
19
204
161
121
63
73
150
36
55
201
207
219
86
84
42
171
189
247
142
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
11 -0.28
12 0.66
15 0.14
16 0.14
2 -0.57
29 0.15
6 0.14
8 0.28
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 10 13 14 hydrophobe
3 11 15 16 hydrophobe
5 3 4 5 6 9 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0000EE3900000003
> <PUBCHEM_MMFF94_ENERGY>
17.7185
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378
> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17904770977054331668
12596599 1 17845945025987802031
13544592 271 18411701010725185394
13618510 140 18191023606412607796
1420 336 17617376182326238916
14250199 8 18411132563308265335
14251711 518 17905612094717091243
14251745 187 18335973199244206048
14251751 93 17323248477202640436
17093844 170 18117824513342245228
17357779 13 18124313809694177910
18219364 16 18261683661152593899
192875 21 18195224827472846460
20233049 118 18186524319575500116
20606313 2 18409724054194753518
21524375 3 18192144013235633234
21639500 275 18338788017973012439
23402539 116 18269264661030795710
238 59 18194954373566879373
2803657 2 15953259737371224445
3524813 1 17968370152519601829
57483677 104 18269828890620045179
5939293 188 18335975428632718120
7832392 63 18269553836783004789
81228 2 17834405514289587538
> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.53
3.72
1.26
3.78
1.26
-0.16
-0.05
1.31
-2.09
0.63
0.36
-0.01
0.23
> <PUBCHEM_SHAPE_SELFOVERLAP>
595.491
> <PUBCHEM_SHAPE_VOLUME>
198.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$