NMPC 378-3-Thujopsanone (13893399)
  -OEChem-10152314513D

 40 42  0     1  0  0  0  0  0999 V2000
    2.9227   -1.0379   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.3688    0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7851    1.3288    0.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0816    1.0483    1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.1744    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6758    0.8971   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.8433    0.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6719   -1.7326   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -1.5361    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.2305   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.4759   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.6105   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -1.8978    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    2.0216    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    1.4673   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.7206   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.3514    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.4700    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    1.8549    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    0.9033    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -2.8135   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.2928   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -2.5703    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -1.4639    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    0.1370   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -0.5146    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -1.4008   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.3432   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -1.6008    2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -1.6912    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -2.9843    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    2.9037    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.3499   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    1.6838    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    0.7787   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.6851   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    2.4068   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    1.3925   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    1.6854   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    2.7659   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  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>
13893399

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
5
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.45
17 0.1
18 0.1
19 0.1
2 -0.19
3 -0.19
4 -0.2
5 0.09
6 0.09
7 0.16
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 6 14 15 hydrophobe
6 2 5 6 8 10 11 rings
7 2 3 4 5 7 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00D3FF1700000002

> <PUBCHEM_MMFF94_ENERGY>
55.543

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17917994992216559509
10948715 1 18265626394007221441
11206711 2 18197218263755882524
12423570 1 10506951016477617408
12491281 212 18412832390767483345
12808571 1 18340772542024640825
13024252 1 12252444713669879401
13132413 78 17683207336837817602
13299463 15 18127124397405976132
141345 1 10053684915754366947
144361 1 18268987755450375442
14614273 12 18115570664654521356
14713566 1 17986672563067422314
14817 1 12851451518799921834
15557651 10 17971763168151574485
15775835 57 18189904110380735108
16945 1 18127685135408892601
18186145 218 18338797793202708828
18534176 82 17825668017516689634
21501502 16 18412259566742108420
22344851 341 18339346488112111306
22802520 49 18265054811042668354
2334 1 18411694396122010929
23402539 116 17972296663298303702
23419403 2 11944762104306753282
23559900 14 17773873109294569386
25 1 18118412734792857096
2748010 2 18343010086546354649
353137 74 18189321528094899821
430814 3 18268706104696620629
5084963 1 18262500521045793361
528886 8 17771620161785249131
549884 4 18338791226186910380
81228 2 17678758944335039155

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.8
2.35
1.5
1.33
0.05
-0.19
-0.72
1.31
-0.39
-0.08
-0.25
0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.818

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
