NMPC 613-Bauerenol (111220)
  -OEChem-12012306293D

 81 85  0     1  0  0  0  0  0999 V2000
   -6.0373    1.2127    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    0.2460    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8598   -1.0540    0.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2246    0.0934    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9168   -1.2349    0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2447    0.5231    0.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8170    0.5676    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6480   -0.8899    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.4802    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -2.2696   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    1.3826    0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9894   -2.4733    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.4520    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -0.4416   -0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4622   -1.1680   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.5263   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    1.1991   -0.7696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0375   -0.3825   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.3505    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.0177    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.8690   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    0.2081   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -1.9412   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180   -1.5482    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    0.1965    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877    1.0528   -0.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5429    2.1182   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    1.9649    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    2.5389   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667   -0.7477   -2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -1.4097    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    0.0201    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    0.9264   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    2.3987    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    1.6092    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -2.1892   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -3.2020    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    2.1613   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.8472    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -3.3028   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    1.1736    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    2.4820    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -0.1285   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -1.5725   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -1.8465   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.6178   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    1.4633   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.2642   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    0.8316   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -2.3058    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -1.4258    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.5963    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    2.6296   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    2.5216    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -2.4727   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -2.3597    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    0.0800   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    0.6289   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -2.9518   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227   -0.8157    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -1.5868    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -2.5238    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7677    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.9448    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.1458    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    1.2296   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.1162   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    2.0461   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    2.1675    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.2753    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    2.9120    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    2.9912   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    3.2538   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    2.3969   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -0.0360   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -1.7470   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489   -0.7421   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931   -2.4388   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357   -1.3328    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -1.2657    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3843    2.1166    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 81  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 43  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 17 49  1  0  0  0  0
 18 26  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 27  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111220

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
21 0.14
23 -0.29
26 0.28
3 0.14
59 0.15
6 0.14
8 -0.28
81 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 18 30 31 hydrophobe
6 2 3 4 5 10 12 rings
6 2 3 6 8 9 13 rings
6 4 5 11 15 17 22 rings
6 6 7 8 14 21 23 rings
6 7 14 18 20 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0001B27400000001

> <PUBCHEM_MMFF94_ENERGY>
157.5565

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341336660541534640
10595046 47 18409448081234555949
10670039 82 18187373103887434100
10906281 52 18201734928932379571
11796584 16 16343696621527239599
12166972 35 18334579040048713373
12236239 1 18333449833111816231
12788726 201 17631741469500396553
13224815 77 18334583451206784810
13690498 29 17985267627789428871
13782708 43 17167863019810862267
13944108 23 16028436611681229813
14528608 73 18413388739382336740
14790565 3 18340771421296639665
14931854 50 18200330896050529692
15082195 135 18270972361845517356
15183329 4 18201438064976726941
15196674 1 18413102853685294075
15788980 27 18334014960666254929
17349148 13 17060344019534172225
17844677 252 18413671301139007385
18608769 82 18191312774161302259
18681886 176 18201428144014334130
19319366 153 18259978266978904034
19377110 9 11747228990673600358
1979834 28 12468353544822445560
19958102 18 18337380574649849959
20511986 3 18338218410672595582
21033648 144 17821446867902851103
21033648 29 15574711357878483341
21033650 10 16056056648612056514
21267235 1 18342461417370294250
22149856 69 18339938073467005331
22393880 68 18272369763007218676
23522609 53 18128841714647770705
23559900 14 18058165034331565246
23569914 152 16982381837649650773
23569943 247 12606866699216152389
2838139 119 18114460076321828773
3004659 81 18410855426491298338
34797466 226 17274542134767934648
4073 2 18113341925169127603
4093350 32 16200155430245390936
44317340 157 18272938219129922684
465052 167 10663825191428549060
474 4 17894916252092884110
5104073 3 18410853252778983027
513532 50 17775282777647999560
5283173 99 18341610391302255561
53794403 172 18119251911548215252
633830 44 17821728325731490282
6669772 16 17771332351996261984
7495541 125 17203315719743576018

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
14.67
2.57
1.64
5.47
0.02
0.1
3.84
4.29
-1.35
-0.03
-0.48
0.15
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1331.433

> <PUBCHEM_SHAPE_VOLUME>
350.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
