NMPC 1329-Norborneol acetate (101199)
  -OEChem-12162306403D

 25 26  0     1  0  0  0  0  0999 V2000
    1.2592   -0.6957    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2365    0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -1.0598    0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6905    0.6873   -0.9210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4979   -0.8139   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -0.0910    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3207    1.1070   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -0.4934    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    0.7182    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    0.0846    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -0.6798   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.1006    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    1.2519   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.3303   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.0545   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.1854    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    1.2699   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    2.0326    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.2102    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -1.2227    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    0.5872   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    1.6527    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.9641   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -1.5649    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -0.0470   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  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
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  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 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101199

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
7
5
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00018B4F00000001

> <PUBCHEM_MMFF94_ENERGY>
30.3056

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17676491682839294569
12423570 1 16236443965474591447
12897270 3 18334851714863910942
12932764 1 18261386750300772010
13024252 1 17603866689430573095
15310529 11 14056714647418398536
16945 1 18337100185824688609
17844478 74 18114473309174018473
20201158 50 18342738473231494982
20645464 45 18410011035256156122
20653085 51 18130785629529771073
23235685 24 17821727204370206556
23552423 10 18040715908982955438
29004967 10 18260832617603901641
3248919 1 16128658561203956596
369184 2 18060136565568416733
8030462 33 17749657528752967650

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.73
1.19
1
3.79
0.11
-0.11
-0.11
0.1
-0.1
-0.01
-0.43
-0.08
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.252

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
