NMPC 1079-ɣ-Eudesmol (6432005)
  -OEChem-12162303083D

 42 43  0     1  0  0  0  0  0999 V2000
    3.1732   -0.2327   -1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -1.0726   -0.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5158   -0.0236    0.4224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9035    0.4249   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.8206    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.7039   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -1.5304    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -1.3193    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.2507    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    1.3937    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -0.3470    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -1.6655   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    1.0842    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.4718    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    1.7518    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    2.8742    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    0.3553    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -2.9033    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.5396    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.3917   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    1.7755   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -2.0430    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -1.9810   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.2087    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -2.3492    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679   -0.5584    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -0.4698   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -1.1318   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -1.6216   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -2.7197   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    1.2933    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.7593   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -0.1638    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.2536    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -1.5557    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    2.2624   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    1.9401   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    2.2305    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    3.3227   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    3.1167    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    3.3642    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.0610   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  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 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 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>
6432005

> <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 0.14
2 0.14
4 -0.28
42 0.4
6 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0062250500000001

> <PUBCHEM_MMFF94_ENERGY>
39.2518

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409166610468812829
10608611 8 18412825772302118456
10922523 26 18202285762703820894
10967382 1 18264771128415967721
11132069 177 18343301457359921457
12251169 10 18261948570820128472
12382932 28 18408889546533830339
12491281 212 18262247620312488472
13024252 1 17894625981065414187
13140716 1 18337392763492540801
13221675 6 18410011026618826691
13380535 76 18409164377038287651
13538477 17 18113621209242791010
13581323 91 18408882927999776416
13764800 53 18114194067485362939
14144814 61 18334857216569350096
14614273 12 18114732746805421829
14787075 74 17969791971895493315
15196674 1 18408603686274353433
15309172 13 18342182137548659163
15375462 478 18334857242497487351
15442244 35 18119805816278567666
15536298 74 18268709424722372666
15669948 3 18270678787354434006
15775835 57 18341054021275174561
16945 1 18409453552986026187
18186145 218 18408887334604794620
19422 9 18040157318431986658
19868273 325 18270112560330325261
20510252 161 18413111679495187849
20511035 2 17693632845772962595
20525323 117 18410848897476370222
20645476 183 17677349323357650014
20645477 56 17989200465096272072
20871998 184 18272092720827076167
21267235 1 18335990817273745019
21486144 27 16773791545481785514
21501502 16 18193275191788911203
21524375 3 18268144258407278713
22802520 49 18270697388947626118
23236772 104 18333448750964498907
2334 1 18049442840030920313
23402539 116 18341600547073286838
23419403 2 15900021844316561941
23463225 33 18186798046109617650
23557571 272 17986115325663104134
23559900 14 18342742901690787404
2748010 2 18122060072744779313
43471831 8 18261392200472326795
474 4 17097785822761833620
5104073 3 18408604781327562440
53655031 270 18334293154409329203
69090 78 18060133245516642079
7097593 13 17753035103919788978
7364860 26 18123749760002879338
9709674 26 18412268332844712822

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.16
2.32
1
2.89
0.99
-0.25
0.88
0.64
-0.98
0.07
0.22
-0.38
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.922

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
