NMPC 348-3-Dodecanol (139108)
  -OEChem-10152314423D

 39 38  0     1  0  0  0  0  0999 V2000
    4.1907    1.3392   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.5171   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.3036    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.2117    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.4390   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.6029   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035    0.3978    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    0.1189    0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8270   -0.3079   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -0.7286   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578    0.4975    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.0336    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444   -0.2396   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.4885    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.7149   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.5192    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.2668   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    1.1622   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.4608    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.3914    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.6751   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -1.5500    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.8531   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    1.3473   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.6481    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    0.3859    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -1.2783    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.5172   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -1.6586    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -1.0092   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    1.4699   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.6915    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281   -0.7086    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    0.2662    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238    0.8593   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217    1.1162   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918   -1.2043    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2123    0.3524    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199   -0.4205   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139108

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
49
493
490
546
197
105
387
358
178
271
401
98
23
282
502
511
17
433
181
171
414
179
345
48
47
33
29
393
9
210
313
116
24
236
443
70
430
439
196
26
278
477
134
7
235
58
469
68
123
415
64
509
71
452
3
93
573
491
60
442
553
6
13
137
496
389
252
244
459
607
87
524
5
322
19
609
188
315
130
22
72
403
52
308
483
416
145
62
250
383
31
467
506
529
299
576
412
151
466
187
277
410
361
276
371
486

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
36 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 13 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>
00021F6400000001

> <PUBCHEM_MMFF94_ENERGY>
0.5217

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18260829294296103507
13533116 47 16805592634572018488
1420 363 17530687601921833691
14251764 18 18343302565282070688
14251764 46 18411699885675530691
17834072 33 18272650181791187517
17834076 25 18131632283621587659
20281389 69 18411135835868032145
20621476 8 18339927017804336341
20645477 70 18200879457246454238
20767249 213 17704070702780970003
22224240 67 16805322214762077514
23035841 295 18410855465040522043
23402539 116 18060413630067310919
23521765 1 18341894090934355851
33684 2 18412261727284803059
42788 4 18409730660271030117
54446538 1 18410294704908855721
8209 1 18410855460128161798

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
19.93
0.87
0.65
9.1
0.08
0
-0.01
-0.82
-0.42
0.06
-0.07
0.02
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.097

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
