NMPC 369-3-methylundecanol (11041471)
  -OEChem-10152314483D

 39 38  0     1  0  0  0  0  0999 V2000
    4.9023   -1.8267   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    0.5882   -0.2424 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7720    1.1836   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    0.1626   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    0.8331    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -0.1339   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.5537    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    0.5205    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    1.7146   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -0.4885   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -1.2316    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958    0.1180    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9267   -0.8862   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.1851   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    1.9941   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.6382    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.6194    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.3222   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    1.6418   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    1.2983    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.5616   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -0.9690    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.1751    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.3349    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.9331    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    1.3573   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    2.1037    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    2.5463   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    1.3709   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -1.3197    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -0.9154   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690   -2.0232    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -0.5280    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    0.9359   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.5583    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -1.6992    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8938   -0.3986    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229   -1.3212   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -2.2545   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11041471

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
337
629
443
408
766
54
2
275
825
8
37
90
875
34
995
108
146
980
29
582
1001
206
878
785
49
20
929
389
26
896
372
458
424
99
724
751
790
13
897
6
382
7
465
1012
406
856
14
885
184
163
522
25
846
390
105
496
893
125
394
932
63
280
128
735
217
3
610
423
56
160
187
350
951
409
11
736
139
117
756
51
380
384
456
899
127
791
506
619
215
445
497
338
938
85
38
88
238
232
354
729
48
830
193
940
549
777
40
94
973
96
919
266
31
376
299
218
28
627
811
467
345
348
249
581
612
241
789
755
796
778
1008
261
991
413
287
442
494
479
585
339
214
752
140
151
227

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
11 0.28
39 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00A87ABF00000001

> <PUBCHEM_MMFF94_ENERGY>
4.3296

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17988932197107333289
11858739 19 18411697664882046263
13167823 11 18410290328600580843
13533116 47 18343865515383263226
14123238 8 18202003257103763981
1420 363 17530686520159703041
14251718 22 10809349936358010113
14455015 7 18187089446829537555
17834072 33 18410572907563026777
17834072 8 17748828514044304555
17834076 25 16415203398889062645
17844677 252 18114183016877791381
20621476 38 18341895160613918903
20621476 8 17968090886269274517
20645477 70 18408040698030151758
21150785 3 16008757917580270959
21354914 88 18411136918019994322
220451 1 18202005473248613359
23402539 116 18273490179174728237
23557571 272 16515962562959552839
23590187 198 18343301462018917967
29717793 49 18410853244188904861
42788 4 18407759253244897121
465052 167 18412830183222988678
522135 26 18407478873363514684
5374978 207 17418372502135081448
57483677 66 18408039641489380387
6025842 7 18408608093575424572

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
16.33
1.47
0.72
18.9
0.12
0.01
5.72
0.03
-2.42
-0.11
-0.39
0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.928

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
