154720189
  -OEChem-04242409563D

 80 84  0     1  0  0  0  0  0999 V2000
    2.7439   -4.9266   -1.0420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -2.0457   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    3.3074   -2.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -2.7265    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -1.5275   -0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    2.2076   -1.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    1.4425    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -0.5216   -0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620   -1.9935   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -0.1053   -0.5095 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2756   -1.4221   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097   -2.8328   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.2253    0.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3416    0.4618   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    1.7347    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.9522   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.2318    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -2.4173   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.3737    2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    2.8852   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -3.8790   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    3.1117   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -1.5921    2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.7133    3.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    2.1688   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -1.7235    3.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    0.5819    3.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    4.2709   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    2.3849    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -0.6364    3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    1.8360    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    0.0246   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034    0.8922   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -0.8640    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    4.4871    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    3.5442    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -1.5325   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0490   -1.0951   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722   -2.2933   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3291   -1.9035   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4375   -1.5887   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -2.2333    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    0.3788   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -1.2724    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -0.6957   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189   -3.0180   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -3.6318   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.2690   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -0.0435   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.3012   -2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    1.9721    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    2.3007    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.5234   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    2.3123   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -1.2034    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    0.4582    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -4.1428   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -4.1208   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -2.4454    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    1.6656    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    1.2796   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -2.6713    3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    1.4280    4.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    5.0114   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.7381    4.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    1.8271    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    2.8498   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -0.2487    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.1704   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090    1.1592    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    1.0122   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -1.9166    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.7457    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    5.3876    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    3.7370    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -0.5811   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4772   -0.3949    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369   -2.8331    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5643   -3.0008   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4207   -1.3092   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4 37  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  2  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 59  1  0  0  0  0
 24 27  2  0  0  0  0
 24 60  1  0  0  0  0
 25 29  1  0  0  0  0
 25 61  1  0  0  0  0
 26 30  2  0  0  0  0
 26 62  1  0  0  0  0
 27 30  1  0  0  0  0
 27 63  1  0  0  0  0
 28 35  2  0  0  0  0
 28 64  1  0  0  0  0
 29 36  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 34  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 40  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 41  3  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154720189

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
131
329
142
124
341
340
65
290
236
297
176
88
107
251
110
120
23
312
96
64
203
12
44
149
102
115
52
155
211
175
243
292
40
50
327
191
246
192
71
147
313
257
154
241
258
42
54
263
90
118
49
47
70
225
174
311
133
217
15
5
314
80
277
283
309
294
227
306
264
242
84
296
222
58
261
45
57
198
328
285
279
159
273
66
170
266
63
213
99
272
248
308
171
331
114
32
235
228
144
305
137
237
282
316
281
67
280
11
335
129
24
249
193
337
184
330
60
145
7
299
72
259
304
209
204
51
160
77
293
185
83
233
81
121
150
10
189
289
288
183
218
324
268
221
180
168
103
317
41
182
239
48
158
286
271
307
35
33
332
322
254
17
267
163
315
123
9
212
295
269
252
143
260
101
161
128
100
230
207
27
34
240
336
153
31
62
117
46
37
89
151
200
284
232
323
276
275
334
256
223
86
76
166
38
265
219
262
82
333
164
141
139
130
87
177
197
94
186
339
73
302
301
321
61
93
253
16
138
30
300
36
152
125
298
29
238
69
226
173
20
320
195
167
95
97
8
325
250
132
74
53
2
287
214
148
303
14
245
146
215
208
13
75
78
188
91
112
291
178
109
79
199
55
165
105
274
278
157
234
156
270
255
338
179
172
104
318
206
310
108
98
21
26
140
216
111
210
56
4
22
201
202
196
28
68
6
113
136
119
187
247
106
134
205
127
126
116
59
342
169
181
19
162
25
3
220
18
244
135
224
319
326
190
43
39
92
229
231
194
85
122

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.29
10 0.3
11 -0.2
12 -0.2
15 0.3
16 0.3
17 0.14
18 0.57
19 -0.14
2 -0.57
20 0.54
21 0.35
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.1
3 -0.57
30 -0.15
31 0.37
32 0.37
33 0.3
34 0.3
35 -0.15
36 -0.15
37 0.57
38 0.06
39 0.2
4 -0.57
40 -0.2
41 -0.18
42 0.1
44 0.1
45 0.1
46 0.1
47 0.1
5 -0.51
59 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.84
74 0.15
75 0.15
8 -0.66
80 0.18
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 41 hydrophobe
1 7 cation
6 19 23 24 26 27 30 rings
6 22 25 28 29 35 36 rings
6 6 10 13 14 15 16 rings
6 7 8 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0938D7BD00000001

> <PUBCHEM_MMFF94_ENERGY>
119.0368

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
11285246 1 17900285029927372450
117089 54 18341339907189157879
11828532 37 17895205462195711675
11966995 178 18041551538885805491
12107698 1 18334861584793683286
12124843 1 17894636924315206614
12202916 173 18186239524816520570
1361 2 18339366390948252366
14068700 675 18336266760670285924
14295345 954 18336269063136434976
14537116 161 18261104223595105367
14931854 50 17676207978589940865
15664458 162 16975338298181261553
17909252 39 18412550924581369032
19315092 285 17847065471513096880
20587220 46 17916876844937164175
20764821 26 17390271128645360624
20775438 99 17975971278334809010
208703 8 18410288116845203317
21304303 94 18042404810351575049
21792938 131 18413107282139623575
21792965 20 17988345054325872153
27425 322 13190618429403810089
354706 35 18043266810735833390
4112364 45 11959723915415334619
42767 28 17676488384636805331
437795 51 17386580175590484241
44344687 77 18188226381172307731
45266715 3 17749106721373673784
513532 50 18334007324657456256
563151 248 17763489230628638248
7970288 3 18412547587217284605
9555976 147 17417263013820516409
9831232 110 18270392923829080031

> <PUBCHEM_SHAPE_MULTIPOLES>
808.1
19.75
5.65
2.99
49.06
1.29
-3.46
-25.29
13.48
-2.61
2.57
-1.9
0.14
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1694.796

> <PUBCHEM_SHAPE_VOLUME>
452.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
