Sulfo-SMCC
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -5.5583   -1.5336   -0.7228 S   0  0  0  0  0  0
   -1.9984    0.9984    1.0451 O   0  0  0  0  0  0
   -1.4376   -0.2587   -0.8129 O   0  0  0  0  0  0
   -3.7751   -1.0916    1.8895 O   0  0  0  0  0  0
    5.3231   -1.3775    1.8769 O   0  0  0  0  0  0
    6.0836    0.7807   -2.1179 O   0  0  0  0  0  0
   -3.5184    2.7440   -0.6547 O   0  0  0  0  0  0
   -7.0988   -1.2669   -1.1886 O   0  0  0  0  0  0
   -5.5146   -2.7520    0.0663 O   0  0  0  0  0  0
   -4.6862   -1.3415   -1.8682 O   0  0  0  0  0  0
    5.4310    0.0504    0.0171 N   0  0  0  0  0  0
   -3.3451    0.8305    0.6551 N   0  0  0  0  0  0
    3.1478    0.9086    0.0221 C   0  0  1  0  0  0
    0.2708    0.5911    0.6536 C   0  0  1  0  0  0
    2.5998   -0.3879    0.6334 C   0  0  0  0  0  0
    2.2768    2.1092    0.4161 C   0  0  0  0  0  0
    1.1343   -0.6090    0.2650 C   0  0  0  0  0  0
    0.8110    1.8875    0.0493 C   0  0  0  0  0  0
    4.5985    1.1330    0.4450 C   0  0  0  0  0  0
   -1.1369    0.3778    0.1883 C   0  0  0  0  0  0
   -5.3985   -0.1466    0.3539 C   0  0  2  0  0  0
   -5.3506    1.1794   -0.4118 C   0  0  0  0  0  0
   -4.0885   -0.2198    1.0935 C   0  0  0  0  0  0
    5.7068   -1.0796    0.7585 C   0  0  0  0  0  0
    6.0782   -0.0202   -1.1985 C   0  0  0  0  0  0
   -3.9608    1.7107   -0.1767 C   0  0  0  0  0  0
    6.5933   -1.9213   -0.0598 C   0  0  0  0  0  0
    6.8128   -1.2950   -1.2166 C   0  0  0  0  0  0
    3.1133    0.8075   -1.0719 H   0  0  0  0  0  0
    0.2703    0.6639    1.7494 H   0  0  0  0  0  0
    2.6978   -0.3644    1.7259 H   0  0  0  0  0  0
    3.1512   -1.2601    0.2695 H   0  0  0  0  0  0
    2.3548    2.2889    1.4960 H   0  0  0  0  0  0
    2.6405    3.0150   -0.0836 H   0  0  0  0  0  0
    1.0670   -0.7981   -0.8146 H   0  0  0  0  0  0
    0.7635   -1.5147    0.7606 H   0  0  0  0  0  0
    0.2159    2.7413    0.3958 H   0  0  0  0  0  0
    0.7089    1.8654   -1.0438 H   0  0  0  0  0  0
    4.9756    2.0599   -0.0024 H   0  0  0  0  0  0
    4.6694    1.2251    1.5353 H   0  0  0  0  0  0
   -6.2229   -0.1707    1.0731 H   0  0  0  0  0  0
   -6.0624    1.8919    0.0191 H   0  0  0  0  0  0
   -5.5438    1.0926   -1.4840 H   0  0  0  0  0  0
    6.9837   -2.8764    0.2484 H   0  0  0  0  0  0
    7.4180   -1.6385   -2.0385 H   0  0  0  0  0  0
   -7.7846   -1.4272   -0.4985 H   0  0  0  0  0  0
  1  8  1  0  0  0
  1  9  2  0  0  0
  1 10  2  0  0  0
  1 21  1  0  0  0
  2 12  1  0  0  0
  2 20  1  0  0  0
  3 20  2  0  0  0
  4 23  2  0  0  0
  5 24  2  0  0  0
  6 25  2  0  0  0
  7 26  2  0  0  0
  8 46  1  0  0  0
 11 19  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 23  1  0  0  0
 12 26  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 13 19  1  0  0  0
 13 29  1  0  0  0
 14 17  1  0  0  0
 14 18  1  0  0  0
 14 20  1  0  0  0
 14 30  1  0  0  0
 15 17  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 41  1  0  0  0
 22 26  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 24 27  1  0  0  0
 25 28  1  0  0  0
 27 28  2  0  0  0
 27 44  1  0  0  0
 28 45  1  0  0  0
M  END
> <s_m_entry_id>
20

> <s_m_entry_name>
uncleavable.1

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
uncleavable.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
4618795

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
201
336
252
200
187
317
316
46
3
345
407
232
290
242
43
35
325
347
366
127
197
202
8
204
216
388
323
37
97
124
4
82
160
344
181
270
238
395
343
274
263
393
203
6
156
312
364
139
296
77
190
253
302
269
2
134
428
300
271
7
246
189
285
342
297
169
11
376
104
116
185
174
378
39
260
194
403
410
193
214
154
182
313
373
283
436
29
26
180
44
42
415
213
115
61
27
56
411
425
123
392
233
309
132
83
86
5
126
87
18
399
59
110
30
387
337
241
299
298
131
390
430
334
416
426
372
219
230
225
423
326
308
279
94
52
102
16
130
303
40
304
33
287
145
175
50
432
433
244
357
157
179
152
384
248
93
146
128
34
162
223
71
356
272
417
103
338
63
121
98
355
268
89
84
22
141
294
65
275
73
346
101
96
208
107
431
282
191
360
391
136
164
404
212
278
389
340
295
100
397
382
236
170
196
57
95
307
90
158
113
142
58
36
267
60
221
161
281
385
188
206
209
176
210
88
339
402
321
361
19
109
394
85
151
28
75
237
264
74
168
172
322
293
401
243
358
371
12
54
231
363
311
379
17
62
324
226
273
224
289
178
53
288
419
377
24
167
215
310
239
207
117
21
78
150
67
91
427
195
20
72
31
286
331
23
429
259
205
362
220
99
353
234
92
398
301
186
122
249
341
332
55
15
359
240
320
217
406
153
140
135
306
80
218
111
328
350
247
349
254
354
383
51
106
380
49
137
418
409
251
245
335
305
265
435
327
365
41
173
13
352
422
405
396
330
166
235
400
183
284
314
222
255
38
25
369
155
318
47
144
256
125
105
291
319
258
119
199
165
229
159
420
292
408
329
133
280
386
211
14
184
171
129
348
228
48
64
424
437
434
10
351
276
421
368
79
375
198
81
66
381
315
192
114
120
163
70
367
262
412
112
257
414
118
149
370
76
333
277
261
68
45
250
374
108
148
266
9
227
143
413
69
177
138
32
147

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.38
10 -0.65
11 -0.42
12 -0.08
14 0.06
19 0.3
2 -0.19
20 0.66
21 0.17
22 0.06
23 0.57
24 0.62
25 0.62
26 0.57
27 -0.14
28 -0.14
3 -0.57
4 -0.57
44 0.15
45 0.15
46 0.5
5 -0.57
6 -0.57
7 -0.57
8 -0.68
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
5 11 24 25 27 28 rings
5 12 21 22 23 26 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_CONFORMER_ID>
00467A2B00000001

> <PUBCHEM_MMFF94_ENERGY>
40.8078

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11743841382474154511
11524674 6 16558749027441880063
11963148 33 18342172233555619918
11991303 11 16805609217214772131
12166972 35 18341896311633609840
12236239 1 18131070445701024249
12596602 18 16845290544816540290
13668630 136 17917714591155616326
13782708 43 18272929448780233139
13862211 1 18343021077895107946
14347332 77 18412824668358561649
14849402 71 11671479232511691402
14931854 50 17967803956304114195
15183329 4 18260829293468253474
15348495 7 14907890609331754030
15352257 5 18060143124163378486
15799311 1 18340778086859646902
16110190 28 10663818589889937107
17844677 252 18413392038149958848
18222031 100 18342457037146971032
18927931 339 18260553338173059387
19377110 9 12823297896520932772
19958102 18 17530961380364668410
20028762 73 18060699502975261374
21150785 3 18410580613035419708
21267235 1 18411986875342867793
21682296 61 18343589520631724250
21709351 56 18335136492686699413
2303208 19 17918273147457720586
23081809 10 18187647981551433576
23522609 53 18121813623438416408
23559900 14 17968939815992716393
23569943 247 17414452593323286078
2748736 6 8286202721373649844
3004659 81 18040721325754283016
34797466 226 14779559963250690642
397830 11 16630227208684677466
4340502 62 14189576321779859524
465052 167 18060704975211294092
504579 68 17967811647868004415
531348 171 18338515231952518133
543368 44 11025796501030195515
59682541 52 16081082650637524122
7495541 125 17203043092420743657
9996256 80 18409728456631015012

> <PUBCHEM_SHAPE_MULTIPOLES>
517.29
20.73
2.25
1.4
7.11
0.07
-0.13
-10.51
-5.33
-1.58
-0.22
0.55
-0.38
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.273

> <PUBCHEM_SHAPE_VOLUME>
289.9

$$$$
