NMPC 1227-Mannitol, 1,4-di-O-methyl tetraacetate (539465)
  -OEChem-12162305023D

 52 51  0     1  0  0  0  0  0999 V2000
    0.1534    1.4605    1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -1.7991    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.9243   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    1.5783    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -0.5609    0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.3256    0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -2.6093    2.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0549   -3.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    2.5085   -1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    1.8566    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.1919    0.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0251   -0.4782    0.5804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    0.3746   -0.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9694    0.2989   -0.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3208   -0.3771   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    1.0788   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.3205    2.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -2.7706    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -0.9866   -2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    2.5920   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -4.0972    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -1.1688    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    0.8331    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -2.3959   -2.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    3.8607    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -0.0571    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -0.4536    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.5292    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.9860   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.3958   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -1.3492   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    0.2469   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    2.0925    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    1.1385   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    2.3227    3.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.7433    3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.8759    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -4.0964   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -4.8842    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -4.3029   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130   -1.2900    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -2.1566    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -0.5355   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -2.7496   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -2.4272   -3.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -3.0381   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149    3.7461    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    4.6757   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    4.1110    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.1086    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    0.3555    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -1.0538    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
539465

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 -0.57
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
17 0.28
18 0.66
19 0.66
2 -0.43
20 0.66
21 0.06
22 0.28
23 0.66
24 0.06
25 0.06
26 0.06
3 -0.43
4 -0.43
5 -0.56
6 -0.43
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00083B4900000001

> <PUBCHEM_MMFF94_ENERGY>
54.8369

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17843988024123678993
11578080 2 18127430959134247284
12035758 1 18196102264017956099
12930653 34 18263073328149645057
13140716 1 17975135649376094049
13965767 371 17098891630231449085
14178342 30 18116438042264552997
14251757 17 17986119495828363917
15042514 8 18116432729263608931
15849732 13 16805594914962703662
192875 21 16370730344063292917
20600515 1 18051714401163195083
21285901 2 18341629134918850215
23402539 116 18336817706184353047
23419403 2 18057051211492360590
23557571 272 18338530650611116493
23559900 14 18056191376784345066
3380486 145 17771926066415256818
3380486 77 17749682899435878909
34934 24 13254802356018050649
59554788 281 18040722458734586459
6992083 37 17095237038506330030
9981440 41 17704068465741358170

> <PUBCHEM_SHAPE_MULTIPOLES>
476.37
7.78
3.9
2.55
4.04
0.95
1.18
-3.14
-2.07
-2.55
-0.13
1.48
0.9
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.703

> <PUBCHEM_SHAPE_VOLUME>
284.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
