NMPC 580-Alphamuurolene (12306047)
  -OEChem-12012304093D

 39 40  0     1  0  0  0  0  0999 V2000
    0.0789   -0.7657    0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3425   -0.7740   -0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2974    0.6798    0.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7204    0.6619    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.1315   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -0.3728    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.7318   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.4880   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.1807    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.4577   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.0596   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -1.2581    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.4564   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    3.1272    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -1.7960   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -1.3682    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.7971   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    0.9615    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.6464    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -0.0109    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.3678   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.2876   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.6639    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -2.4148   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.9701   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.0147    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    2.2348   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -2.3201    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.1232    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.0044    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -1.4056   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -0.3799    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    0.3647   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    3.4693    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    3.1653    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    3.8444   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.1329   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -2.6778   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -1.1416   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  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
 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
M  END
> <PUBCHEM_COMPOUND_CID>
12306047

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.29
11 -0.28
14 0.14
15 0.14
24 0.15
27 0.15
3 0.14
5 0.14
7 -0.28
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 7 10 rings
6 1 3 4 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00BBC67F00000002

> <PUBCHEM_MMFF94_ENERGY>
23.1894

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.337

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18202281377447012842
11578080 2 18117249588998806404
12423570 1 12562703083845576651
13024252 1 17240772726558676624
13132413 78 18411418448842180141
13172582 1 18338253599460841107
13839132 238 16771846358940720929
14128692 85 18341332305075392227
14181834 199 17978773924772902879
14617773 55 17823691967535769224
14761567 1 17759260860841516199
14817 1 11884549360072391965
14993402 34 18334858346146080262
16945 1 18269832021492967800
17834072 14 18130207350980293765
18175812 5 16773795896199428994
18186145 218 13912595009888682678
18410436 195 18264472031151355997
19010151 120 18410288146656883354
200 152 17749100068089725002
20525323 117 18115596920010952888
20871998 184 18048049479493940968
21296965 67 18409158939546023559
21452121 199 17841135964429443067
21524375 3 17322948941555938728
22112679 90 18269860711969658425
232386 152 18059299871753672935
23388829 49 18260276226334657580
23402539 116 18201997737564555711
23419403 2 17556255701354797377
23526113 38 16081353168324643242
23557571 272 16845302674062574815
23559900 14 17703233910535510238
53812654 25 18339941345567478297
7364860 26 17981322614311823481
77492 1 18261401035193349346
81228 2 18337956666707071121

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.73
2.32
1.44
1.23
1.74
0.05
-2.9
-0.04
-1.03
-0.17
0.3
-0.03
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.88

> <PUBCHEM_SHAPE_VOLUME>
177.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
