NMPC 1665-γ-Curcumene (12304273)
  -OEChem-12162313073D

 39 39  0     1  0  0  0  0  0999 V2000
    0.2401   -2.0913    0.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1782   -0.9235    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.6880   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -0.2076   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    0.7603   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -3.1944   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.6073    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.5120    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.2444    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.6362    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -0.2273    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    2.4137   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.9863   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637    1.1991   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    2.2114   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.5083    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -2.5805   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -1.3489   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.9123   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.3698   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.6180   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    0.2636   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -2.9417   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -3.4247   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -4.1155   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -0.9996    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    0.2613    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -1.0185    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.9769    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -1.0407    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.6875    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    3.2884   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    2.1790   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    1.9652    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    0.2875   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691    1.5282   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    2.6573   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    2.0209   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    2.9543    0.6084 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  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
12304273

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
30
21
4
31
14
26
22
28
10
15
8
17
13
16
2
6
18
32
12
24
25
11
19
27
7
33
23
9
5
29
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.29
12 0.14
13 -0.28
14 0.14
15 0.14
2 -0.28
28 0.15
29 0.15
30 0.15
4 0.14
5 0.14
7 0.14
8 -0.15
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BBBF9100000001

> <PUBCHEM_MMFF94_ENERGY>
16.3223

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411703205527300293
11471102 22 14779812927996957602
11725454 13 16628242607450134442
11759241 127 18337660954630991381
12138202 97 17701830001558793422
12363563 72 8574720095740461265
12633257 1 15140958516919107280
13134695 92 17833830473856158503
13618510 140 18410013221610962953
14123255 52 18410293648357086605
14250199 8 18124878954623800479
14251764 38 17827340108726685053
14252887 29 8646479704778626815
14957384 54 18261663891592567240
15775835 57 18335138734411428688
17134986 127 18412830187502086118
17834072 32 18339081608842007521
1798214 55 18409452483618544117
18186145 218 17987538007609776618
18915474 69 11167945783384463520
20281475 54 9655581833119407347
20291156 8 10087648095481213217
20645477 56 17912659191589564770
20671657 1 18266463105191992119
20715895 44 17535167979368664117
20767249 462 18334294258237036117
21524375 3 18412260653211027155
21713013 43 13183024008095933273
21947302 44 18265054635276271243
22749437 52 18190456069945986117
23419403 2 17119974718702478394
23557571 272 18200600331679696367
23559900 14 18120653535812937203
305870 269 18409449206558614146
328317 168 18412538834485658037
43658 37 18411697673730463085
44154327 71 18335138691620309925
5902787 121 9295291620729985726
7364860 26 18197218053044229974
7808743 9 18193559093412042736
81228 2 17551519172428946426
94968 8 10879981476277549697

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.74
2.93
1.11
6.57
1.17
-0.02
-7.19
-0.11
-0.8
-0.54
-0.72
0.06
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.43

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
