NMPC 1499-Spiro[bicycle[2.2.1]hept-5-ene-2,1'-cyclopropane] (548765)
  -OEChem-12162311083D

 21 23  0     1  0  0  0  0  0999 V2000
    0.8997   -0.0664   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    0.6476    0.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0519    0.6672   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -0.2826    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -1.1799   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.9559   -0.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0282   -0.5525    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    1.3423   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    0.3802   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.2420    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.7268   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    0.3625   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -1.2201    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.1429    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -2.1643   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.0785   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.7888   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -0.2691    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -1.3230    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    2.4059   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.5274   -1.5156 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  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  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  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
548765

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
11 0.1
12 0.1
13 0.1
14 0.1
2 0.23
20 0.15
21 0.15
3 -0.2
4 -0.2
5 0.09
6 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 1 2 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00085F9D00000001

> <PUBCHEM_MMFF94_ENERGY>
41.3321

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14201117903382992523
13024252 1 17312820515249603698
137420 1 14615469109529166771
16945 1 18336257968549951373
20653085 51 18262242101416870932
21040471 1 18199468766241420416
21922407 69 16083093742586491356
23552423 10 18335984181791930670
24536 1 18337122171920532420
29004967 10 14404889340907043318
369184 2 18334852840076725296
5084963 1 18114451262996131196

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.58
1.23
1.06
1.22
0.04
0.15
0.22
-0.21
-0.28
-0.12
-0.13
-0.07
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.599

> <PUBCHEM_SHAPE_VOLUME>
103.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
