NMPC 1074-Germacren-D-4-ol (5352847)
  -OEChem-12162303073D

 42 42  0     1  0  0  0  0  0999 V2000
    1.9420   -2.8798   -0.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    0.1186   -0.5688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1152   -0.5578   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.6332   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140   -1.5324    0.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6591    2.4871   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.5734    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.6555   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -1.1204   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.8577   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.1708   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -2.0204   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.4422    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    1.5436   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -1.5525    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.5232    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    0.0331   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -0.0552   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    1.7922    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598    2.0551   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    3.5467   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    2.3746   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -0.4633    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.7877   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -1.0667   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.1773   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.3194   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.9938    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -2.6271   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -2.4631   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -2.1146   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -0.9491    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.9218    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.5918    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    1.3772   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -0.5627    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -2.2333    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -1.9314    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    2.5132    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    1.8336    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    3.5381    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -3.4442    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  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
 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>
5352847

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.28
14 -0.29
16 0.14
2 0.14
23 0.15
26 0.15
35 0.15
42 0.4
5 0.42
6 0.14
7 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051AD8F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.7392

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18340218379411062708
10967382 1 18121781891728455439
10980938 120 18410013281513515455
11067466 332 18261397805441233244
11086676 242 18339095795287310809
12553582 1 18410292506191464359
12596599 1 17916606321968600751
13140716 1 18049442844162130267
1420 336 17903916651976565107
14251711 518 18191022305037335067
14251717 144 18194398016467586439
14251745 187 18191307293365807424
14817 1 15362489395309613896
15001771 113 18195534692468544956
15375462 189 18408330990295198435
15775835 57 18198070372145175645
16945 1 18335427901706111076
20645477 70 18264199395802955151
20905425 154 18410853252673325020
21427221 339 17699325142219079609
21501502 16 18335699399679716197
21524375 3 17977098295175384078
22445834 79 18270693068442491945
2255824 54 18121224439565418021
22721475 48 18335425685497808805
22802520 49 17553209800631991830
2334 1 18337108964727298759
23388829 49 18410855507631401613
23419403 2 16459872042399441052
23557571 272 18055901113887783042
23559900 14 17260741851492444798
2748010 2 18266171734494275324
2897 32 18408042905385080668
57483677 104 18052536874225177203
7364860 26 18271240650575653647
7832392 63 18271814509967578945
81228 2 17762046640906394787

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.88
3.17
1.18
2.73
0.46
-0.51
-1.99
-0.07
-1.11
-0.06
0
0.05
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.072

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
