NMPC 1151-Isocamphane (296894)
  -OEChem-12162301503D

 28 29  0     1  0  0  0  0  0999 V2000
    0.3352    1.2624    0.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9487    0.3638    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.6605   -0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4096   -0.9533   -0.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0690    0.8039   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.8078    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.5464    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.1958    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    0.9957   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -2.2690    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    2.3342    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -1.3393   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -1.0410   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    1.2462   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    0.9652   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    0.7418    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    1.5078    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -0.5217    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -1.3675    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.1726    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.3587    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -0.3464    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.1755   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    0.3417   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    1.9588   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -2.3057    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -2.4423    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -3.1039   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
296894

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000487BE00000003

> <PUBCHEM_MMFF94_ENERGY>
44.3708

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10680597025470582244
13024252 1 14566981385557884520
137420 1 17314230140611721508
16945 1 17344881114605933612
21040471 1 18411132537095382245
21922407 69 17461154636783776488
241688 4 17486777367973521674
24536 1 17632025250526033960
29004967 10 17386011628693288728
5084963 1 18342461426165418071
68250623 7 17618264961605027124

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.2
1.7
1.3
0.24
0.89
0.17
-0.35
0.18
0.32
-0.09
0.04
-0.24
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.203

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
