NMPC 551-Acetic Acid,1,7,7- trimethyl-bicyclo [2.2.1]hept-2-ylester (6448)
  -OEChem-12012303513D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.6591    0.5736   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -1.3336   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.6872   -0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9104   -0.3863   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.9076    1.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4959   -0.1774   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8111    1.4649    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -1.2555    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.3565    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.6020   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.4403   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.1607    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.1313   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.7871    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.7368    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -0.6270   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    1.9857    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    2.2221    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -2.2543    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.2538    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.5568    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    0.2773    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    2.1740   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.0333   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    2.3184   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -2.2380   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.9279   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.9875   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    0.9454    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.6450    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    0.5820   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    1.5512   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.2480    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005    0.2129    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  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 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
6448

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
4
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000193000000001

> <PUBCHEM_MMFF94_ENERGY>
59.0842

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17822303335599494981
12326174 3 15213282102586725962
12423570 1 11516423482963699356
12500047 106 17989199339904660727
12725867 57 17489306347807424488
12932764 1 16732977648516282319
13024252 1 16089597191183842286
13134695 92 16343414012410117912
13380536 305 17822303404276708597
13571099 22 17274825709973084247
15775835 57 18259701190443407611
16945 1 18272098192647007552
20233049 118 18270962328337404369
21524375 3 17319019729190047268
22892500 29 17131536272288627273
23402539 116 18260541217422039110
23419403 2 17697569145035216730
23559900 14 18273217491748408870
2748010 2 17607223399266182478
3060560 45 17967809449129858303
5084963 1 18408884070429409205
528886 8 18113338617558681146
5337951 7 18060414746368554098
68250623 7 17390237266774785706

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.77
1.51
1.43
4.82
0.13
-0.25
-0.09
0.38
-0.18
0.29
-0.83
0.14
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.817

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
