NMPC 553-Acorenone (12480741)
  -OEChem-12012303533D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.5323   -0.0485   -1.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.2067    0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8673   -0.0991    0.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1865   -1.7057    0.7469 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3295   -1.4022   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -2.4376   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.1028   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7588    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.1240   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -2.3990    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    0.2153   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    0.9710    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.4113    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    1.0699   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    0.7192    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    0.9266    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.1185    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -1.7831    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -1.7241   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.2960   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -2.8368   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -3.2849    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.6694   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0600   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    1.7549    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.3405    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.1473   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143   -1.9186    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -2.4246   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -3.4391    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.3623    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    2.3983    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    3.2549   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    2.6718   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    1.0002    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    1.9718   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.2178   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    1.6495   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    1.3070    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988   -0.0176    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  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 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  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
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12480741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.49
12 -0.29
15 -0.12
16 0.14
31 0.15
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 9 13 14 hydrophobe
5 2 3 4 5 6 rings
6 2 7 8 11 12 15 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>
5

> <PUBCHEM_CONFORMER_ID>
00BE70E500000001

> <PUBCHEM_MMFF94_ENERGY>
49.6046

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 16301159858032682149
12119455 92 17894344484176069160
12138202 97 18114455772928160782
12173636 292 18194974168939803764
12326174 3 18042116562332426610
12423570 1 10953725677933722834
12808571 1 18201440259520437743
13024252 1 14129887227814307834
13380535 76 18410296925796987186
13538477 17 17632004269958933269
14614273 12 18117844523573219434
14787075 74 18198911490641326547
14817 1 15549904051467145323
15775835 57 18040999570124464992
16945 1 18336538313982164966
17357779 13 17832415776470246127
1813 80 17624702254315202886
18186145 218 18410290281102570892
18219364 16 18187366545018444996
19422 9 18059858299343713403
19786989 88 18187361021495083054
20510252 161 17907867554143547632
20645476 183 18060416911269552277
21041028 32 18051131389296325032
21501502 16 18335416915364845274
21524375 3 18261671571020030946
21639500 275 18408597050470753332
22112679 90 17560225917219316385
23402539 116 18201998850541262380
23419403 2 13918530504399236355
23559900 14 18269848661505119412
23598291 2 17770515143977998257
25 1 18409731755250463244
2748010 2 18266753561198116986
3286 77 17896886452138605731
350125 39 17975428119965149208
4340502 62 18337121120281234289
474 4 18412263951872517400
528886 8 18410292527592233592
63268167 104 18341613664030119608
77492 1 17916862413572183469
81228 2 17467349362730743586
8272917 22 18196382407749697345
9981440 41 17054123176646005512

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.14
2.38
1.27
0.29
1.07
-0.25
-2.6
-0.87
-1.1
0.43
0.81
-0.1
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.336

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
