NMPC 1514-Taraxerol (92097)
  -OEChem-12162311143D

 81 85  0     1  0  0  0  0  0999 V2000
   -6.8139    1.2914   -0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.4505    0.2315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7701    0.6113    0.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5903   -0.9488    0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7322    0.2945    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4941   -0.5116   -0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1926   -0.0815    0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8760   -0.9948    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.6303    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -2.0359   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -1.3268   -0.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1125    1.3344    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609   -0.3887   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -1.9046    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    1.9912   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    1.0872    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -2.2126   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    1.0458   -0.9562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0989    0.5650    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -1.2784    2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -2.1390   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459    2.1555   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -0.9509   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    1.3483   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.8989   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    0.0294   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -2.2030    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807   -1.3969   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8134   -0.7234    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    2.1854   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    2.1778    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    0.5362   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -0.3740   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.4325    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    2.0254    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    2.4592    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -3.0385    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -2.0128   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    2.2956    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    1.0079    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -2.6795   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -2.1481    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    2.1368   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    2.8049    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    2.0284    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    0.8522    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -3.2605   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -1.9560   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    1.1415   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    0.9678    2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.4434    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.1634    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -1.5876    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -0.4382    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -2.1164    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -3.0742   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    2.2220    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    3.1240   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.5329   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.8588   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    0.3064   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.9736   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    1.9144   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396   -0.4361    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    0.2238   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -1.6294    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -3.0450    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -2.6211    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -1.3008   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946   -2.4337   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403   -1.2264   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002   -1.6881    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803    0.0333    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937   -0.7932    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    2.4882   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    1.6395   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    3.1002   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    3.1349    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8078    1.6437    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    2.3929   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679    2.1696   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 32  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 24  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  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 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 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 26  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 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>
92097

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
17 0.14
18 0.28
21 -0.29
4 0.14
5 0.14
56 0.15
8 -0.28
81 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
3 13 28 29 hydrophobe
3 24 30 31 hydrophobe
6 2 3 4 6 10 14 rings
6 2 4 5 8 9 12 rings
6 3 6 13 15 18 22 rings
6 5 7 8 11 17 21 rings
6 7 11 16 23 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
000167C100000001

> <PUBCHEM_MMFF94_ENERGY>
153.5857

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342454833416959943
10835480 77 18411132537317428421
10906281 52 18339658805243556650
11135609 187 18342454867539704992
12166972 35 18409733966916222445
12236239 1 18186798071726525011
12516196 113 18060700606485982800
12788726 201 17632301129366294889
13224815 77 18272377460105597154
13782708 43 13470691429540457084
13811026 1 18409726274618817019
13911987 19 17132117973826299503
14528608 73 18342739620013863940
14787075 74 18342458140388862194
14790565 3 17766851524396414129
14840074 17 17132114649817206709
14856354 85 15769498720557812599
15082195 135 18341055219983084772
15142383 8 9007068941523678258
15183329 4 18272086072217688719
15196674 1 18412262809284187363
15289351 153 17847061104771424336
15788980 27 18411418393334360531
15961568 22 18113901572124387148
16993438 75 18190184675015504595
17349148 13 18341612594504083259
18222031 100 13973963216252900690
18608769 82 18337396062560550779
18681886 176 18201718441090883506
20511986 3 18411407436915077510
20715895 44 18335981952460966756
21033648 29 17385729092527203586
21857420 4 13065313191902184924
22149856 69 18270419251529679315
22393880 68 17988357182495708398
23522609 53 17844276049147575537
23559900 14 18201147858268713489
23569914 152 16981822181909719796
2838139 119 18334856095509026380
3004659 81 18410573947198475962
335352 9 18411704254232492022
34797466 226 17846788411936677526
350125 39 18342179981649085001
4073 2 18187368756747397587
4093350 32 15625948694106535592
4098825 35 18412262818728800637
4340502 62 17313382353329047162
5104073 3 18335707100260478202
5283173 99 18337108973286071965
59755656 215 18411135827045566781
6669772 16 17272834657972554152

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.74
2.59
1.4
2.01
0.1
0.23
-4.82
-3.95
-1.16
-0.18
0.31
0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1335.261

> <PUBCHEM_SHAPE_VOLUME>
350.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
