71968
  -OEChem-04242420443D

 57 58  0     1  0  0  0  0  0999 V2000
    5.5590   -3.5164   -0.5026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    2.3716    0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -0.4497    1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    1.8701   -1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    2.3150    0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    1.3912    2.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.6963    1.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9250   -3.8548   -0.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.0814    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -0.6027    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    1.3266    1.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4303   -1.9904   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916    1.7689    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8604   -2.5254   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.6685    2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -0.3279    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    0.5232    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.2406   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    1.8835    2.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.3394    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -1.2379   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.8402   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -2.3366    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -2.2859    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.7611   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.3738   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    1.8262   -2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -0.4476   -2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    1.7525   -3.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.6155   -3.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -0.7769    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -0.0859   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958   -0.6442    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975    0.0759   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.3221    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -1.9369   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -2.6793    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5378   -1.8567   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116   -2.5808    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    2.1245    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    2.2382   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    0.8664    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.5991    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    1.7694    3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5887   -3.8160   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -4.4819   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    2.7694    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    1.7914    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.9831    3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.3815    3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.1968   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -3.1472    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.2289   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.7213   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -1.3339   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.5804   -4.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.5581   -3.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 24  2  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71968

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
73
13
285
224
162
268
42
226
120
158
125
258
209
199
260
8
188
306
89
62
295
232
32
284
245
178
276
246
118
292
195
74
34
76
54
234
59
57
113
187
145
279
144
171
115
70
169
92
65
286
218
49
86
263
142
204
302
16
159
48
281
150
267
136
28
126
87
97
261
247
105
165
244
275
135
205
95
24
134
272
88
233
78
75
240
38
307
41
124
296
15
185
270
291
100
221
132
301
238
106
21
72
84
112
180
308
262
58
47
175
288
69
222
213
290
172
43
251
241
177
287
168
266
131
176
61
94
170
11
194
278
117
141
190
283
98
230
212
6
5
160
280
130
154
253
101
282
109
202
297
161
225
243
256
155
20
36
192
46
66
252
104
214
29
91
39
183
153
193
19
269
119
35
257
80
99
196
264
300
271
50
138
294
93
189
23
12
184
25
207
197
1
147
111
174
2
83
182
304
51
265
236
44
242
85
219
116
3
90
273
149
79
107
139
68
81
220
9
200
7
298
229
37
146
123
129
152
206
17
71
45
167
173
30
82
133
10
239
31
114
179
198
33
164
181
103
223
250
186
67
274
148
110
64
53
157
299
108
163
254
237
227
156
55
211
259
18
166
22
128
203
293
127
137
26
63
303
231
249
52
255
102
216
56
210
201
277
228
77
191
217
143
121
60
27
96
40
215
305
235
309
140
289
208
248
151
14
122

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
11 0.33
13 0.57
14 0.27
15 0.36
16 0.12
17 0.57
18 0.09
19 0.3
2 -0.57
20 -0.15
21 -0.15
22 0.4
23 -0.15
24 0.18
25 0.09
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
4 -0.57
40 0.36
41 0.36
42 0.37
45 0.36
46 0.36
5 -0.99
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.73
7 -0.48
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 8 cation
1 8 donor
6 16 18 20 21 23 24 rings
6 25 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001192000000004

> <PUBCHEM_MMFF94_ENERGY>
94.0274

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 14692017891709625750
10556698 54 14565022245476002951
11421498 54 17761229004046672726
11796584 16 18198063573285565531
12166972 35 18114180878469283631
131258 38 18269822276265895198
13140716 1 14688364063713835480
13726171 33 17630914735277254593
14178342 30 15623985855302580392
14289585 56 17240762818380932831
14537116 161 15141221258224601015
15001296 14 16734382923483243927
17357779 13 16009041527197893244
20775438 99 17751920469812436043
21304304 249 16126953094426636252
25222932 49 17987794258106239155
2748736 6 8141545483468469787
392239 28 14332829440640658090
46194498 28 13625256432330061661
465052 167 17560804346198118427
513532 50 16878780642263880001
57527358 35 18341618066651485064

> <PUBCHEM_SHAPE_MULTIPOLES>
581.72
12.92
3.5
3.25
19.3
2.46
-1.07
16.3
-0.32
1.37
-1.15
-0.91
-2.19
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1204.788

> <PUBCHEM_SHAPE_VOLUME>
332.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$