NMPC 595-Aromadenderne (11095734)
  -OEChem-12012304143D

 39 41  0     1  0  0  0  0  0999 V2000
    0.9887   -0.2673   -0.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2767    0.1659    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    1.1696   -0.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -0.5966    0.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4872    0.0195   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7192    2.2662    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -2.1071    0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2757    0.2693    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.2929   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.0146   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -2.3327   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    2.4771   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.4626    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -3.0958    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    1.8766    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.8254   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    1.4980   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.1955    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.0287   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    3.1883   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    2.1692    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -2.2763    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    0.6205    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.7139    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    0.9439    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -1.2808   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.3682   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.4064   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -0.9140   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.9546    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -3.1803    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -2.5139   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    2.4567   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    3.4896   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -2.9003    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -4.1187    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -3.0591   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.1978    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    2.9235    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  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
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  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 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11095734

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 5 7 10 11 rings
7 1 3 4 5 6 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00A94EB600000001

> <PUBCHEM_MMFF94_ENERGY>
46.3363

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.247

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122065303772229295
12423570 1 12462754835433750730
12524768 44 17834397095858502287
13140716 1 18410295825995488569
13172582 1 18336267859833604617
1420 336 18265050421570365019
14251711 518 17759238892031218522
14251745 187 18342740668033701286
14614273 12 18188479186466545357
14817 1 11995856383747929233
15001771 113 17976828901693932645
15076042 46 18267024036267775398
15309172 13 18265343810749684945
15775835 57 18198065776609290241
16945 1 18337383825449501492
17990270 104 17690279734576570006
193761 8 17977382733495133615
19591789 44 18050860909319938591
20510252 161 18270963552091568177
20511035 2 17113806397992926925
20645477 70 16249124692665066207
20905425 154 18125159333782945014
21501502 16 18339088214744191492
22802520 49 18200889378514912670
2334 1 18265052616293540957
23402539 116 18270668883022959399
23419403 2 16541791418014142765
23559900 14 18200315417151613110
2748010 2 18265046023624028837
2897 32 17761215418674095204
43471831 8 18262798458606315186
5084963 1 18130795606527725074
5255222 1 18123466085886439756
53812653 166 18198626540403115920
7364860 26 17620753882167969125
81228 2 18338792445941837323

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4
3.24
0.94
1.39
0.99
-0.23
-0.36
-0.21
-1.42
0.07
0.34
-0.14
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.573

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
