NMPC 1598-Z-10-pentadecen-1-ol (5364483)
  -OEChem-12162311483D

 46 45  0     0  0  0  0  0  0999 V2000
    8.5821    0.5941   -0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.7512   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -0.0140    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -0.4946    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.2421   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.2580    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353    0.4677    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.0481    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    0.2126   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -1.7769    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4207    0.8809    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    0.1370   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    1.0252   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -1.2489   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.2900    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0697    2.2263    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -0.4241   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -1.8276   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -0.3593    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.0603    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -0.8029    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    0.5793    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.3177   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.1228   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.9405   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.3298    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.5460    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    0.1150    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    0.0198    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.4279    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -0.8654   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    0.5777   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -2.7969    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.9670    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    0.4981    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    0.0409   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.6564   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    1.9863   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    0.5761   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -1.8546   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127    0.3437    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    1.7198    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9698    1.8117    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8684    3.2026    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743    2.3788    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.9631   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  2  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364483

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
321
73
27
94
432
6
66
179
379
68
533
91
17
239
58
277
283
168
220
25
135
15
558
52
418
447
19
18
69
163
398
297
567
20
343
274
568
377
203
13
520
477
543
272
53
149
562
92
70
385
451
471
169
97
411
14
441
322
518
419
32
261
209
508
327
74
142
284
4
445
165
16
510
10
188
383
120
57
54
236
407
521
402
233
268
24
348
481
72
318
2
396

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.28
12 0.14
14 -0.29
33 0.15
40 0.15
46 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
4 12 13 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DB0300000001

> <PUBCHEM_MMFF94_ENERGY>
0.4451

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17240762938592427203
12091667 2 18261673769743080450
125118 31 18337953498060975872
12596602 18 12901542429730380173
13288520 33 11600006561764115811
13964095 4 18059857268119013142
14251732 16 10303809895986223814
14251764 18 17894907447225506099
14729087 3 18408599284339017856
15183329 4 18334566941109613408
15501527 16 18186237316891645575
155225 5 18117550739120921813
15716309 27 8646768902206697155
15778101 99 18409730664671693971
195137 175 17968100854571961532
20281389 69 17821722823540604933
20621476 66 18408608033187620645
20621476 8 18187083928144734614
21095123 145 12829215473050692496
23389318 12 12319444516266998128
328311 84 12973875997751521696
49783359 22 9583520927840801791
57583515 80 18202565090022641186
59567204 34 18410855443102143929
9953998 17 13190341254111024517

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
23.96
1.71
0.98
31.47
0.23
-0.1
14.83
-2.37
-3.82
0.26
-0.97
0.06
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.717

> <PUBCHEM_SHAPE_VOLUME>
207.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
