NMPC 1672-τ-Cadinol (12302222)
  -OEChem-12162313103D

 42 43  0     1  0  0  0  0  0999 V2000
   -1.8730   -1.9957   -1.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -0.9619    0.3066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2404    0.0775   -0.7732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6382    1.3508   -0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6662   -1.3590    0.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1204    0.9652   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.1001    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -2.1430    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    2.2064    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    0.3836   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.6785    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -2.3267    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.3961   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    2.5492    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    3.4720    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -0.0437   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.5054    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -0.3698   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.9675   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    0.5598   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    1.8274   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    0.3323    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -0.3715   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -2.6109   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -2.9181    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    1.6656    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    1.2189   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -2.4792    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -1.5341    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -2.5138    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -3.3061    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -1.9331    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -2.2331   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    2.9224   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.3847    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.7621    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    3.9976   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    4.1680    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    3.2647    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.8196   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    0.0452    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.9075   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  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
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  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
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12302222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <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 3 8 10 11 13 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>
1

> <PUBCHEM_CONFORMER_ID>
00BBB78E00000001

> <PUBCHEM_MMFF94_ENERGY>
46.3647

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18192438686825945826
10967382 1 18410011022334226988
11680986 33 18121496019195681473
12382932 28 18410016524240386154
12423570 1 11939624778028449277
12491281 212 18048042874150354722
13027679 85 18411419557033471709
13132413 78 18267879447771924585
13140716 1 18338239378645049016
14614273 12 18114739322416039902
14617773 55 17910658878953423149
14817 1 14158923500458878981
15076042 46 18123185701921080150
15490181 8 17763182440660289022
16945 1 18340199696218545876
19868273 325 18341328976307049918
20510252 161 18339362937784016273
20525323 117 18337105670714443802
21029758 11 18339355395953391183
21041028 32 18195545889495447009
21061003 4 18268721673657565818
21524375 3 17620749488200465813
21731228 192 17835808486589147184
2334 1 18122063371021323196
23402539 116 18129084650592088877
23419403 2 16169104130702108614
23557571 272 18340497711515597566
23558518 356 18049727312821002558
23559900 14 18411976937305346964
2748010 2 18194111043679522669
31174 14 17615704250537677443
3312278 4 18334017194128499870
353137 74 18189611648798540216
5493415 88 18190744330553851210
7364860 26 17764314229014793131
81228 2 18338525140067621144

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.21
3.46
1.01
3.56
1.5
-0.03
-0.67
-0.04
-1.88
1.11
-0.3
-0.11
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.073

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
