NMPC 680-Bisabolol oxide B (117301)
  -OEChem-12012308273D

 43 44  0     1  0  0  0  0  0999 V2000
    1.0901   -0.1635   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.5451   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.8570   -0.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2674    0.3213   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4119    1.1651    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.3846    0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8761    0.8251    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -1.0109    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.3456   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.5988   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.0744   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -1.5765   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    0.7750    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -0.5425    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.8304   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -0.7319    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730   -1.0694    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    0.1220   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.5466    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.2080    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.2794    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.6699    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    0.6114    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.9082    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.7581   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    2.1797   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    1.7700    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.9413   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    2.3735   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.8391   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -2.3755    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -2.0360   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    1.4902    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -1.9766   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -2.7392   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.7102   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    0.1949    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -0.9318    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -1.5473    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.3917   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -1.6797   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156   -0.2652    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -1.6893    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117301

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
53
42
61
39
57
46
60
28
55
32
58
40
49
34
20
48
24
41
65
59
52
45
6
51
12
54
29
63
11
26
56
23
50
7
19
47
8
64
36
22
62
27
31
18
33
25
13
17
14
16
3
1
9
44
43
21
5
37
35
38
10
15
30
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
12 0.14
13 -0.29
14 -0.28
17 0.14
2 -0.68
3 0.28
33 0.15
40 0.4
6 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
3 10 15 16 hydrophobe
5 1 3 5 6 7 rings
6 4 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001CA3500000004

> <PUBCHEM_MMFF94_ENERGY>
41.8364

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18201432558512285432
10465860 71 18113627771841978284
10646746 165 9583519819438650034
11132069 177 18339920424702554218
11578080 2 16734360816769529596
12032990 46 18343303634749935407
12236239 1 17022618654545913938
12251169 10 17203603817559772131
124424 183 17775562014292907217
12507560 40 18202273732368731521
12596602 18 15267052674961218974
12892183 10 17203608151192336698
13288520 33 18408886222303086959
13581323 91 18272651255474995685
13675066 3 17632571626269270921
13690532 89 18333168380005438031
14115302 16 18334583476997609543
14252887 29 17060623278740398334
14993402 34 17675923201168351937
15342816 4 18186239507082529302
15375462 478 16200434667332793105
15653759 3 18202842158368200521
16752209 62 17822836620815065821
16945 1 18271797986917310800
17804303 29 18342176665776115705
17834072 33 18335703892009656213
17834074 16 18341894056516835614
1813 80 18187087238841924516
18186145 218 13623534519779936652
18785283 64 17986093322646510968
19141452 34 18202561809095382311
193927 3 18188220887576793715
19422 9 18186522077043584000
19862831 5 16226046669514910282
200 152 15574991741279457016
20281407 28 18343023276623048746
20281475 54 18340773637172593130
20645477 70 18411136960885563687
20671657 53 17967249810374552773
20871999 31 17967529047857801645
21267235 1 18334866008272758187
22854114 59 17346875650173568778
231179 274 9367352522114121811
23184049 59 16056876927236049568
23402539 116 17531520989102467468
23402655 69 12324230664412514155
23557571 272 18334852784738366780
23559900 14 18199187296198026190
3060560 45 13334733523026847786
3286 77 17846215605318265289
42 15 18272652363824536419
4325135 7 18261109708242020196
474 4 16662065831272706780
5104073 3 18410576206124583593
633830 44 14924515117547680444
69090 78 17917704738891386735
7364860 26 18193840568156696813
74978 22 17896040008895409683
83771 10 18408884035879838257

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.98
1.77
1.1
3.28
0.1
-0.1
-4.34
-0.41
0.12
0.33
-0.93
0.23
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.389

> <PUBCHEM_SHAPE_VOLUME>
196.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
