NMPC 1581-Undecanoic acid, 10-methyl-, methyl ester (554144)
  -OEChem-12162311443D

 41 40  0     0  0  0  0  0  0999 V2000
    6.2596    0.7312    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -1.3379   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -0.4838   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    0.2713    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    0.3702    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -0.5794   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.4010   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025    0.1028    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.5044    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -0.2748   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4496   -0.8908    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    1.3533   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    0.6115    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -0.1430   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661    0.1662   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -1.3625    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -0.8575   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385    1.1514   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.6393    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.2236   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    0.7836    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -1.4833    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759   -0.9219   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.8198   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -1.2440    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    0.3989    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.9442    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.3326   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -0.7411   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.0941    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135   -1.7784    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4097   -0.4377    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5100   -1.2180   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5330    1.7767   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068    2.1309   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    1.1260   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.4102   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    1.0636    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   -0.6037    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865   -0.2484   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998    0.9644    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
554144

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
198
314
106
50
495
481
79
72
10
519
510
108
286
301
84
4
232
142
349
27
114
5
264
243
299
6
139
141
31
132
17
285
504
11
29
326
68
25
112
329
355
269
527
19
42
187
235
158
297
61
123
104
23
493
488
111
288
85
487
3
363
7
22
535
539
21
34
274
342
517
315
319
14
15
81
165
442
176
206
502
503
2
496
37
333
223
126
70
214
377
506
251
290
494
91
64
430
194
51
423
229
16
486
383
120
435
441
39
278
78
153
501
182
515
378
446
8
455
148
524
281
33
71
336
293
143
307
140
227
100
284
386
186
52
157
454
320
20
134
190
169
449
389
172
398
197
76
201
213
244
63
325
225
220
339
443
291
460
397
260
258

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.06
14 0.66
15 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 8 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000874A000000001

> <PUBCHEM_MMFF94_ENERGY>
7.6631

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18272370876121062395
11315181 36 18202004335620467185
12091667 2 18261111881595510387
13533116 47 14333138425209895894
14123256 10 17418376895590998433
1420 363 18187368731267451459
14251764 18 18408039615292230794
14251764 46 18410293618286858859
14729087 3 18334290947018029389
14933364 13 18408885131265531125
17834076 25 14201397187731118904
18006028 8 17060338521881309145
20281389 69 18410572894625793249
20621476 8 17603864464779912757
21315763 28 18334012813388484533
220451 1 15051730876292296741
22224240 67 16081087104101716272
23035841 295 13623531264110427881
23402539 116 18272365387152864925
23521765 1 18341895198935613450
23536379 177 18409449176493343017
33684 2 18408039615582270715
42788 4 18409449189668414553
4463277 17 18408603660414989181
57583515 80 18113339713076100153
59567204 34 18271807862113495121
8209 1 18410856568229724160

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
24.16
1.02
0.64
2.67
0.03
0
0.24
-0.46
-0.63
-0.08
-0.2
0.02
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.622

> <PUBCHEM_SHAPE_VOLUME>
190.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
