NMPC 1016-epi-α-bisabolol (442343)
  -OEChem-12162302213D

 42 42  0     1  0  0  0  0  0999 V2000
    0.5299   -2.1051    1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.4348   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0651   -1.3962    0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3983    0.6568    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -1.1939   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.6035    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    1.6531    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -2.4258   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    1.0019   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -0.2899   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    0.2963   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.8797   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    1.0894   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    0.7693   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    1.6085    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -0.5058   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    0.0537   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.2145    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.2434    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.7627   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -1.9128    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.3311    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.0351    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    2.2498    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    2.3472   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -3.0322   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.9600   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -3.1402   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.7298   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.2849   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.0309   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.5157    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    1.3470   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288    2.2538    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    2.7361   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    2.0190    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    1.0572    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319    2.5327    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303    1.8848   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -1.2176   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830   -0.2789   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -1.0294   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  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>
442343

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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
29 0.15
3 0.28
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 14 15 16 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>
0006BFE700000001

> <PUBCHEM_MMFF94_ENERGY>
28.3165

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261103041962666997
10922049 32 18410014351060741743
11471102 20 18342460326885957188
122479 349 18261678180948273706
12251169 10 12396298170870970848
12532896 13 18260830444672684002
12616999 72 16917071040380412078
12730499 353 18339372893908721987
12892183 10 14707195604846270485
13583140 156 15140950803584819365
13955234 65 18043251236789325355
14528608 73 18341886390717591805
15196674 1 18412263934776693461
15775835 57 18409446990059635662
17834072 32 18190466145891874292
17834072 33 18130499774319323981
18186145 218 18341324518320783781
20281475 54 9943516432169039043
204376 136 18113337530984715755
20621476 66 18335706104746612268
20645477 56 18337390564685692576
20871999 31 17774432901803281623
21069387 34 16414937278736635028
21250096 35 8646767794252866957
212847 35 18410854348122308208
21524375 3 18408319990688813322
22218785 32 18343305872591589574
22620623 9 17273409702237240047
231179 274 18113614564722779205
23402539 116 18201714067869963284
23402655 69 18202845456681654621
23558518 356 17903067081828606472
23590187 302 17489299768128465177
25 1 18412543210761667060
2637199 183 18272091578107325519
26918003 58 11025788812801352549
276578 36 17676202464131592370
2838139 119 18411696625621832140
2916195 48 18271799181145384520
298252 57 18272368689534868106
3060560 45 18129659699368325151
328317 168 18333448768070618765
4047638 21 18335143081334946532
42 15 7997966890930028861
449060 62 18335700512160511905
465052 167 8070025584348190160
474 4 18261114084355031797
4990 188 17917996066000529725
5104073 3 18187087213673287131
59755656 520 18040149652047595786
633830 44 18409165489540143631
6442390 28 18114189661018151051
69090 78 18342454871892519046
81539 233 18260545589371848007
83771 10 9799694796164528160
9999458 23 18041282067446128790

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.02
2.23
0.95
6.97
0.62
0.14
-6.98
-1.94
-0.67
0.06
-0.02
0.27
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.505

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
