NMPC 1668-δ-Cadinol (3084311)
  -OEChem-12162313093D

 42 43  0     1  0  0  0  0  0999 V2000
    0.3045   -3.3728    0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -1.1776   -0.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1649    0.3078   -0.5963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8699    0.8644    0.4220 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7180   -2.0783   -0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0883   -0.0606    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -1.4996    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.2637    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    2.2721    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.1748   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -0.4850    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -2.2979   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    0.8260   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    2.8286    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    2.2427   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.7191   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -1.5575   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    0.3204   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    0.9254    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.2704    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -0.0771   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -2.1270    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -1.5469    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -0.8761    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -2.3019    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    2.9512   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    2.1293   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -0.3155    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -1.1045   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -1.3702   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -2.9706   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -2.7892   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -3.3273    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    2.3559    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    3.8978    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.7276    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    1.7073   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    3.2724   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    1.8543   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.9905    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    1.2072   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.6468   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3084311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
002F101700000001

> <PUBCHEM_MMFF94_ENERGY>
39.2502

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412256242300381756
10967382 1 18193553359535113889
12423570 1 10439399573293724231
12696612 119 18336260150403958699
13140716 1 18409724084370411569
14648413 74 18335422331365779633
14817 1 12855839296160122940
15490181 7 18124032592178238232
15490181 8 18339635749959513855
16945 1 18196352758983622447
17990270 104 18337953381273412795
20510252 161 17186717763062972248
20511035 2 18336254747488074728
20588541 1 18191583043077116258
20600515 1 17901946340219638762
20671657 1 18342741767487332613
20871998 184 17261325107200882646
21501502 16 18407758149269295649
21524375 3 18196937896722361738
21731228 192 18269267044341655680
22802520 49 17549564236907413332
2334 1 18264768942404234013
23419403 2 16674514428981509202
241688 4 17474950926368461897
2748010 2 18334861674856192581
305870 269 18338788026452566920
350125 39 18337394958104602361
495365 180 18270098181070572721
5706482 22 18052528065215624288
5939293 188 18267011778484029184
7364860 26 18342176626757647053
81228 2 17116074140708883920

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.13
3.61
1.16
3.41
0.86
-0.17
-2.9
0.31
-1.97
-0.13
-0.55
0.02
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.365

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
