123733
-OEChem-10181911593D
55 55 0 1 0 0 0 0 0999 V2000
-1.5300 1.8276 2.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0676 2.4369 -1.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 0.5543 1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 -1.6997 2.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 -2.6977 0.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 1.5633 0.1713 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6906 2.0119 -1.1340 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6863 2.4278 1.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1599 2.4611 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 2.3140 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 0.9516 -2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4701 1.7260 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 -0.3846 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 0.7190 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 0.8882 0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6708 -1.5826 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 -0.0295 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3491 -2.8710 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -3.6167 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9941 0.1276 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -2.8267 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8523 -0.8663 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 -2.4339 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 -0.7087 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8727 -0.2917 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 0.5153 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 2.9523 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 3.4445 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 1.6266 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 3.4100 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 1.3348 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 0.8064 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 2.7261 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5789 1.8048 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 -0.3572 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 -0.2819 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 1.9308 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 -1.6414 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 -1.0750 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 0.1916 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 -2.7157 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -3.5211 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -3.8790 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 -4.5612 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9327 1.1830 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3804 1.1079 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0415 -1.9180 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1642 -3.4466 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4695 -1.8455 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6385 0.0371 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.6567 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6181 -1.0315 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9631 -0.1992 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4609 0.6751 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 -1.4250 2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 34 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 3 0 0 0
12 33 1 0 0 0 0
13 16 2 3 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 3 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
123733
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
47
95
14
150
205
60
51
217
143
17
175
3
127
185
29
8
169
237
233
221
77
134
24
214
15
94
145
199
83
132
79
19
206
98
224
7
107
116
216
193
149
81
23
222
4
231
204
144
163
56
71
122
34
161
234
78
180
155
168
6
171
187
27
148
43
139
38
235
197
147
186
13
103
96
115
100
120
86
40
59
223
30
11
37
251
192
12
90
246
64
133
135
26
211
141
215
140
111
93
54
117
174
173
170
247
58
2
88
102
196
160
16
153
80
10
162
241
105
165
82
89
209
154
220
208
125
156
5
239
75
200
73
213
218
130
195
112
176
67
39
35
210
227
129
76
45
152
25
119
109
188
20
159
244
91
207
138
74
124
189
142
164
28
250
184
36
219
72
110
225
108
202
172
52
50
84
92
177
42
240
158
167
123
212
157
191
21
151
69
194
228
118
178
190
55
136
87
9
97
121
32
230
226
137
31
104
198
57
106
66
236
113
101
41
65
128
238
70
201
179
146
99
183
249
203
18
22
248
131
182
53
126
229
232
114
68
243
49
85
181
48
61
33
44
62
166
46
242
245
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 0.45
11 0.14
12 -0.29
13 -0.29
14 -0.29
15 0.42
16 -0.29
17 0.14
18 0.14
2 -0.57
20 -0.29
21 0.06
22 -0.29
23 0.66
24 0.14
3 -0.68
33 0.15
34 0.4
35 0.15
36 0.15
38 0.15
4 -0.65
45 0.4
46 0.15
49 0.15
5 -0.57
55 0.5
6 0.14
7 0.06
8 0.28
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 23 anion
4 16 18 19 21 hydrophobe
5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
3
> <PUBCHEM_CONFORMER_ID>
0001E35500000001
> <PUBCHEM_MMFF94_ENERGY>
24.1123
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881
> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18261671450861316815
11101153 10 9510588135881076166
11135609 12 18410857702792232312
12156800 1 17755627881545662863
12717326 25 16915122633247215958
13135754 10 18116172072029999699
14251740 79 18409158930924765510
14251764 30 17606411105066357954
14844126 61 18060127761038675262
20578428 11 17320972050727144005
23466295 7 18337111279688576975
23559900 14 17345729951074647016
3027735 51 18408317800430079315
3383291 50 18202273710994167527
35225 105 18409448068618809259
4058900 60 17976257933380098013
4073 2 18273208687281580426
445580 42 18343302544218612804
469060 322 16878235228530247810
484985 159 18335419092871215743
4918590 53 15697708243901342906
4921388 177 18408321086227201628
5080951 261 18262503850109704096
513202 73 18334585675841880891
9981440 41 17489306322237847838
> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
13.05
4.09
2.17
40.29
2.39
-0.32
2.87
-0.57
-7.43
-0.56
-2.41
0.26
1.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
958.115
> <PUBCHEM_SHAPE_VOLUME>
288.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$