NMPC 12300-neo-iso-Verbenol acetate (50935179)
  -OEChem-12162306073D

 32 33  0     1  0  0  0  0  0999 V2000
    1.5831    0.4448    0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    0.0573   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -1.2144    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -0.7413   -0.8156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0812   -0.1817   -0.3039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4189   -0.5844   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    0.6098   -0.5281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7613    1.2314    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.8569    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -2.6661    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    1.5901   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    2.1186    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.1703   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0226    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.4991   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -0.4287   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    0.1843   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -1.5008   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.0272   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -1.4444    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -1.1242    2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    0.1819    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -2.8242    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -3.0246   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -3.3189    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    2.5914    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    2.2338   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    3.1159    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.6895    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    0.9572    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.2043    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -0.8004    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 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
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50935179

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 -0.29
12 0.14
13 0.66
14 0.06
2 -0.57
26 0.15
5 0.12
7 0.42
8 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 9 10 hydrophobe
7 3 4 5 6 7 8 11 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>
0309358B00000001

> <PUBCHEM_MMFF94_ENERGY>
42.0482

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18334850572429016441
10922049 32 18198917911332681617
11315181 36 18188196698695334232
12423570 1 10015033139526964447
12491281 212 17774447053504237225
12932764 1 17418099853606054430
13024252 1 13551182277931744343
14713566 1 18189316005036151323
14817 1 14442322833172214459
15775835 57 18269550542316540904
15906896 17 18413672417957046519
16945 1 18411140259683866221
19837323 101 18343295951159009419
20645476 183 18115607966629960604
20653085 51 17846783970502877089
20871998 184 18201443639501574335
21339142 149 18271509970705142096
21524375 3 18056477240674404105
22344851 341 18054794979478231323
23402539 116 18270667753973788919
23419403 2 16534211470877954671
23559900 14 18336527384255624912
2748010 2 18122080718779152383
276578 36 18193285082871903081
305870 269 18120655725813143721
3248919 1 18335415790394085132
369184 2 15626227939504284022
528862 383 17753041696609704715
5706482 22 18337663114503714241
68250623 7 18127127477203677631
68419 9 17695023801249426143
81228 2 18339639048557538201
81539 233 17972883549442608373

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.56
2.04
1.33
5.34
0.49
0.02
-1.19
-0.57
-2.06
-0.44
0.09
0.29
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.654

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
