NMPC 1533-Thujopsan-2-α-ol (6428421)
  -OEChem-12162311253D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.4755   -0.4365    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -0.3046   -0.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0813   -1.0008   -0.2187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7963   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    1.2510   -0.1562 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5452   -1.1132    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -0.2694    0.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9456    1.8163    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.6535    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.2346   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.2816   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    1.0791    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.9724   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.4954    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.4454   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.8637   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -2.0260    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -1.6832   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -0.0945   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    2.9084    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    1.6294    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    1.3525    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    2.7476    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    1.7511    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    1.4458   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.1228   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -0.8429    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.7764   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    1.0092    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    1.5369   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    1.9292   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    3.0355   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -2.2363    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -1.9370    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -0.6523    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -2.9876   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -3.1145   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -2.2748   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -0.7776   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -1.9256   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -0.3676   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.0119    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 42  1  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 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  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
 13 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>
6428421

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
5
9
3
7
4
10
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
17 0.1
18 0.1
19 0.1
2 -0.19
3 -0.19
4 -0.2
42 0.4
5 0.09
6 0.09
7 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0062170500000002

> <PUBCHEM_MMFF94_ENERGY>
58.5669

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18341328877480538953
10967382 1 18270396208423461094
10980938 120 18341890813869014762
11086676 242 18196386830895865576
11132069 177 18340758308766636280
11471102 22 18409455807617029515
12326174 3 18334283284479751810
12423570 1 8977357852107157515
12491281 212 17631465625119899640
12524768 44 18265893566520991631
12808571 1 17060349547067333586
13140716 1 18051130590221132387
13221675 6 18342737442265069134
144361 1 18341607079697380024
14817 1 15839274917392304790
15076042 46 17985825921834055664
15775835 57 18059297693973190745
15881359 60 17764269922121494933
161256 15 18411416177041571660
16945 1 18342182180250392588
17990270 104 18341049592947542866
20511035 2 18340212886364130093
20645476 183 17467359249561213197
21501502 16 18339359639228105256
22344851 341 18263924328753802858
2334 1 17690562313301671527
23388829 49 18341888640847697797
23419403 2 15366066905403753666
23559900 14 17046262300068676302
2748010 2 18266739086651953476
296302 2 17458622341325051973
5084963 1 18341900752513118929
528862 383 18337100267418608739
528886 8 18200023087969541018
568465 68 17823426065751797768
63268167 104 18343580771741157440
7364860 26 18273496758347129390
81228 2 17825951424975950157

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.19
2.29
1.32
1.7
0.09
-0.03
-0.68
-0.57
-0.87
0.22
0.01
-0.11
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.935

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
