NMPC 1148-isobornyl acetate (6950273)
  -OEChem-12162301463D

 34 35  0     1  0  0  0  0  0999 V2000
    1.5628   -0.4888    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.2688   -0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -0.2873    0.8108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4445   -0.5597   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.9300   -1.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4899    0.4157    0.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8158    0.8380    1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    1.2145   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    1.6801    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -1.4791    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.5338   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -1.0749   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.0730    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.9965   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    1.1862   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    1.0776    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    1.4351    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.4388    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    0.8948   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    2.2853   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    1.7057   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.7157    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.9057    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -2.2734    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991   -1.1835    2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -1.5984   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -1.2611   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -2.5421   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -2.1145   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -0.5069   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.0422   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -1.6732   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.5442    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -0.5368   -0.4466 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>
6950273

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <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>
3

> <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>
006A0D8100000001

> <PUBCHEM_MMFF94_ENERGY>
60.2459

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 17988069110217252623
12423570 1 12007303640197432413
12491281 212 18200320922102356800
12932764 1 18334576807182333168
13024252 1 17313105233011051337
14577589 140 18270971141636279558
14713566 1 18200865180695612033
14817 1 11880326728826568315
15775835 57 18263924345659443076
16945 1 18268409369753633991
20653085 51 18339641144317098720
21524375 3 18049163267783302777
23419403 2 16526647960381349587
23559900 14 17346309342642606834
2748010 2 17389110249754466144
369184 2 18412826884629894400
5084963 1 18408597059034262089
528886 8 17916576514858292241
5706482 22 17345475881771957771
68250623 7 18192986024626142995

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.47
1.68
1.39
4.93
0
0.27
-0.33
-0.36
-0.51
-0.15
-0.71
-0.41
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.99

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
