NMPC 1515-Taraxerone (92785)
  -OEChem-12162311153D

 79 83  0     1  0  0  0  0  0999 V2000
    6.6747    1.3220   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    0.5119    0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5980   -0.8418   -0.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8111    0.6785   -0.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6740    0.3812    0.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1901    0.1671   -0.1396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5653   -0.5506    0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8527   -0.9120    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794   -1.2685    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4200    1.7526   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    1.4951   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -1.9967    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.8832   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -0.4959    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    1.9760    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    1.2790    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -2.1333    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -2.0692    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -1.2080    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -1.0249   -1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    1.1566   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.8458   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    0.8423    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1527   -0.2740    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    1.9454    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    0.9636    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -1.9963   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -1.1833    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948   -1.1848   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    1.5506   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584    2.1548    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.4897    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.2921   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -0.5076    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    2.2281   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    2.5101    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    2.4445   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.2518   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -2.9642   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -2.0448    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -2.7154    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -2.0318   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    2.1987    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    2.8385   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    1.2628    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    2.2645    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -3.1795    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.8420    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -3.0170    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535   -0.8798    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060   -2.2128    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.1014   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -1.3877   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -1.7720   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.5628   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    1.2282   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.0897   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816    0.7931    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    1.8811    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    0.2295    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468   -0.7171   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -0.2508    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.6643    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    2.9455    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.4519   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -2.1079   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -2.9992   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   -0.7137    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -2.2448    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -1.1126    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -0.7485   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -1.0916   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -2.2575   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291    2.5634   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474    0.8716   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    1.5302   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    3.1804    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5044    2.1351    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396    1.9175    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  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 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 25  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 24  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92785

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.06
17 0.14
18 -0.29
25 0.06
26 0.45
3 0.14
49 0.15
5 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
3 14 28 29 hydrophobe
3 21 30 31 hydrophobe
6 2 3 4 7 12 13 rings
6 2 3 5 8 10 11 rings
6 4 7 14 15 25 26 rings
6 5 6 8 9 17 18 rings
6 6 9 16 19 21 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00016A7100000001

> <PUBCHEM_MMFF94_ENERGY>
148.967

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113623374360034617
10366900 7 15985100791264339403
10835480 77 18340481257264096216
10906281 52 18337124400866199247
11045977 3 18411983572317675890
11089746 13 18060412513075419089
11456790 92 18339925900617351536
11578080 2 17097474424283182927
12011746 2 18411142398709571982
12166972 35 18410014372625560976
12236239 1 18409166610283930171
12403259 415 18334572447210441620
12422481 6 17530963558092338461
12788726 201 17060061376874919161
13224815 77 17988933291933518866
13402501 40 18409448085255190520
13533116 47 18130506345271166034
13811026 1 18410569587131326794
14341114 176 18408890637656054898
14856354 85 14707214322941357875
15021287 119 16660365891854266245
15183329 4 18040718060898688589
15196674 1 18410292535960433570
15238133 3 18187655707854636628
15788980 27 17967536778793509937
15799311 1 14634866474385715321
17349148 13 18408603690590491058
17980427 23 18334577970875774151
1813 80 16443344291111281246
20511986 3 18337096917539433131
20715895 44 18338797819315319513
21033648 144 18336260155532415277
21033648 29 18129932494527139784
21130935 74 18334857212290909194
21236236 1 18410290341944295271
21267235 1 18336838553644839059
21279426 13 18410294687786593198
21421861 104 17749941160030361842
21859007 373 17460302266533646749
23402539 116 18411132546033541431
23522609 53 17896909619087251668
23559900 14 18342453776623397104
23569914 152 16694159132599719037
23569943 247 16589412104063108674
24771293 8 18268982267400666600
2838139 119 18272365348472194509
3004659 81 18260271841426119444
32027 91 17344931623453614495
335352 9 18408605842157882807
34797466 226 17346607403675024389
34934 24 18411134719297646443
350125 39 18409449180957388044
3633792 109 18270679745691602385
3680242 22 18113618941336619810
4015057 19 17988068002754247065
404807 14 16979579160920100966
4073 2 18114466764066041362
4093350 32 17346321444736704142
4340502 62 18408887317176875539
5104073 3 18335138712910063163
5283173 99 18335135354715628949
57724786 102 16878235267474929340
59755656 215 18336548222782914478
6086070 43 17774994739059479817
6328613 192 18335424590318441964
7226269 152 18342740694030397609
9995097 60 18409448089724231143

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
16.14
2.47
1.34
0.01
0.14
-0.27
-4.23
1.05
0.71
0.16
-0.02
0.02
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.862

> <PUBCHEM_SHAPE_VOLUME>
349.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
