NMPC 662-beta-Eudesmol (91457)
  -OEChem-12012307123D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.0729    0.2492    1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.0123    0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8674    0.4069   -0.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6123   -0.1553   -0.5006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5555    0.8552   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -2.0097   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -1.5703    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.4661   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    1.3807   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.2833   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -0.4585   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -1.0360    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    0.9501   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.6600   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    1.7206   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    2.5223    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    0.3322   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -0.1777   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    1.0107    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.8269   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.0035    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -2.1285   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -2.2975   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.6467    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.6147   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -2.4384   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -0.7897   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -0.4405    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -0.7595    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -2.0399    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -0.3492    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    0.9716   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    1.6435   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0794   -0.2763   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -0.7760   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -1.6473   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    2.4514    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.9818   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.8672   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    2.8520    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    3.1634    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    0.5228    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  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 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  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
M  END
> <PUBCHEM_COMPOUND_CID>
91457

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
13 0.14
16 -0.3
3 0.14
40 0.15
41 0.15
42 0.4
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 10 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0001654100000001

> <PUBCHEM_MMFF94_ENERGY>
44.4322

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410290345632828573
10967382 1 18411701001971375940
10980938 120 18409448076923764262
11132069 177 18412257316353325070
11471102 20 18410854360853924118
11615757 297 18272374169981248321
12491281 212 18341344378117613730
12654215 9 18263075527020075948
12932764 1 17822568318223516191
13140716 1 18338797939300032458
13221675 6 18410011039551188390
13380535 21 18336839704764366822
13380535 76 18410292548972306334
13897977 150 18339923834737710836
14144814 61 18412825785112900941
14251717 144 18411415111578459015
14289901 80 15502380002071291455
14648413 74 18340769355248422090
14993402 34 18341332219054811678
15196674 1 18410292488752716724
15309172 13 18412550885989823627
15536298 74 18343580772036569460
15775835 57 18334298699090730548
16945 1 18411984676140147102
17802600 8 18410004446918800933
17844478 74 17894921719369993685
18186145 218 18130796663042272076
19422 9 18059860549616601663
200 152 18131343121064802727
20233049 118 18335137536432083748
20645477 70 18336259059883400359
21501502 16 18267020746739662094
21524375 3 18409448128194651871
21639500 275 18341884212588833013
22094290 62 18411982498581217476
22854114 111 18409167731265139028
231179 274 17894903027450665214
2334 1 18122626329680554758
23402539 116 18200304417128470846
23402655 69 18341609300506741141
23493267 7 17313103029724814881
23557571 272 16485822870541422359
23558518 356 17612305660175017888
25 1 18407763629463046582
2748010 2 18122349239928802350
3060560 45 18341888571864587726
3286 77 18408035221461442606
5104073 3 18410292497326827689
528886 8 18341893000313511902
53812653 166 18410574032865713216
5939293 188 18339351972875336996
63268167 104 18411425003025285144
69090 78 18342173418390664375
7364860 26 18271802462584313572
74978 22 18342736355411509487
7832392 63 18341891913581076774
81228 2 17541658752081933859
9981440 41 17402320968421360008

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.37
2.17
1.01
3.1
0.5
-0.38
1
0.87
-0.73
-0.08
0
-0.11
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.303

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
