NMPC 1642-β-bisabolol (12300146)
  -OEChem-12162312573D

 42 42  0     1  0  0  0  0  0999 V2000
   -1.6188   -1.3164   -1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.5251   -0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703   -0.9294    0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2639    0.9602   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -0.8357    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -0.6562   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    1.3859   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -2.4149    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213    0.8318    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -0.1600    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -1.0833   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    1.4482    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.3419    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.7651    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    1.3641    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    1.5075   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.3537    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.1911   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    1.5777    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.5317    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -1.9110    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    0.4134   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -1.1688   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    1.0678   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    2.4820   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -3.0579   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -2.7161    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -2.6569    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -0.5191    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.9145   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.1608   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -1.1760   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151    1.3319   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    2.5164    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.9864    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.7751    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.7977    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    1.3864    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.3888    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    1.4616   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    1.1120   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    2.5595   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  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 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  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 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12300146

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
15
27
26
32
19
2
9
35
12
24
31
20
14
17
16
36
11
10
25
8
28
33
21
6
22
30
23
29
5
34
7
3
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
2 0.28
29 0.15
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 8 hydrophobe
3 14 15 16 hydrophobe
4 3 6 11 13 hydrophobe
6 2 4 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00BBAF7200000001

> <PUBCHEM_MMFF94_ENERGY>
25.7478

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18131064965385830497
10465860 71 12319452203731079850
10498660 4 17704071845727834080
10751810 167 13830129473109933655
11128504 68 15267340734212049616
11132069 177 17967542246408216583
11543360 7 16487252170842332861
122479 349 18410576218946129106
12251169 10 16877950429259094390
12363563 72 8142093082706770384
12596602 18 16371012940000334128
12616999 72 14692569884120150516
12633257 1 18041267872848195392
12670546 177 13470683772035384616
12788726 201 16592842829693024066
12824470 246 14275174508618649057
12892183 10 15864063265649621572
12969540 114 18341601578392978389
13214271 11 18334580165688632991
13690532 89 9439396922107409997
13955234 65 18123756357326055347
1420 369 11386365941569483760
14252887 29 12829483771226150220
14341114 328 17386007308119998720
15342168 16 18334019418895159900
16945 1 17823158751925969703
17834072 32 18337957899800944100
17834072 33 17561075904633237261
1813 80 11530764743626696122
18186145 218 18271817791428270062
193927 3 7781517053076214184
19784866 170 18114471084428347341
19786989 88 17703793570079869814
19862831 5 14620802600138937542
20112054 13 18260831501012774294
20281475 54 9078851700904638836
20432913 95 13117998911840702336
204376 136 18409169904682147063
20621476 91 17750251347232269875
20645477 56 18342175570443397814
20871999 31 16701722952248962239
212916 134 17967811635035720339
21618674 25 18261112920524168947
22079108 93 18411983576739412691
22854114 59 18334299738425284793
22926399 37 17561363976321025105
23227448 37 18201152281773512365
23557571 272 18270134529051439622
23559900 14 17970078763540790054
3004659 81 13038917599234014700
328317 168 18411132528811357309
4072396 5 17168141213590124871
465052 167 11530774673248160672
474 4 18410296912795988620
4921388 177 15697997487160173957
5104073 3 17969792869712229873
5374978 207 17385729079679484868
548570 60 18411418401713526040
58807428 26 17167863036895422123
633830 44 18340489958677401319
7364860 26 18047753697971014226
7808743 9 18117848917989564148
90316 7 16009029453923317205

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.94
1.95
1.23
2.91
0.41
-0.13
-6.84
-1.94
0.24
0
0.63
-0.07
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.316

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
