NMPC 575-alpha-Bisabolol (1549992)
  -OEChem-12012304073D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.6897   -2.3127    1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.5810   -0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1730   -1.7468    0.2066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9883    0.5583    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.0469   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -1.2379    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    1.7502    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -2.8310   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    1.3588   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.0883   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.6364   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    2.4695   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.2371   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    0.9722   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    1.3082    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    2.1242    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -0.1834   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.9442    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.2180    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.6809    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.6435   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -0.5638    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -2.1027    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    2.3162   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.4203    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -3.5988   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -3.3632   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.4342   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070   -0.1590   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.2021   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.3798   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -1.7338    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    3.2363   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    2.9338    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648    2.1166   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -1.0395   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    1.6482    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    0.4404    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    2.1008   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    1.8932   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    2.9356   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    2.5079    1.0940 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>
1549992

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
18
31
22
29
28
12
3
13
23
35
30
37
17
11
32
24
19
4
34
36
33
2
20
9
21
16
10
26
5
25
15
14
27
8
1
7

> <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>
0017A6A800000006

> <PUBCHEM_MMFF94_ENERGY>
28.2786

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340486677407081725
11370993 70 18412541015991655148
12077114 3 18339364179646593690
12173636 292 18340482352380030007
122479 349 18335423491022656702
12892183 10 12613044889274466175
13583140 156 16878218757583680705
14123255 52 18409729517366858197
14142880 1 18260541264344789877
14250199 8 17983018843152787943
14251764 38 18051964012137032008
14251764 75 18269285577210823857
15196674 1 18411699876827334716
15775835 57 18334577906256202036
16945 1 18199190577447551651
17134986 127 18268430144157192494
1741750 31 18410294722357444970
17834072 32 18411702049780261981
1798214 55 18410294679302445852
18186145 218 18201452336963179854
19765921 60 18335981969967955203
19784866 34 18337669703252876793
20281475 54 9511456740769864994
20388580 30 11023810795551252938
20449540 30 18272937102966005025
20645477 56 18200321047189060682
20671657 1 18050008792124523943
20871999 31 17632002139892583791
21524375 3 18335703801878815182
22182937 141 18339090366364246145
2306618 200 17915755373304912778
23227448 37 18341894151032412285
23402539 116 18271236231207313286
23419403 2 15839007766052924610
23557571 272 18057052525921495470
23559900 14 18130507445036085846
25 1 18338517434801177669
328317 168 18410853265489875812
351380 180 18341890814328145596
394222 165 18191299373773356587
4028521 119 18343023298171907204
474 4 18337954463467872073
5104073 3 18116440250104272185
526903 126 18413390921315686201
7364860 26 18051976913611588327
83771 10 9511458927081947702
84936 182 18267019457927609560
9709674 26 18270688678975359662
9981440 41 18410288146979124538

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.22
2.95
0.9
5.59
0.56
-0.12
-7.18
0.94
-1.03
0
-0.07
0.34
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.459

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
