NMPC 048-(E)-β-Damascenone (5366074)
  -OEChem-10062319023D

 32 32  0     0  0  0  0  0  0999 V2000
    1.3277    0.0583   -1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -1.1665   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.9833    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.1531   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.6336   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -2.2851    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    1.3606   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.3574    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.4297    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.0794   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.7144   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.0336    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -0.0343    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.0835    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -1.1163    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -1.7607    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.8192   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.5678   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -0.8889   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -2.5575   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -1.9895    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -3.1956    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    0.4552    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    2.3903    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.6535   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    3.2873    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    3.2805   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.0635    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.0597   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -1.0025    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.7695    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.0571    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  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>
5366074

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
6
3
5
8
9
4
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.54
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
23 0.15
24 0.15
28 0.15
29 0.15
3 0.14
4 -0.12
7 -0.14
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 5 6 hydrophobe
6 2 3 4 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0051E13A00000002

> <PUBCHEM_MMFF94_ENERGY>
36.1672

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18201716262846073832
11578080 2 17387953499229964572
12119455 92 17346591933445391252
12251169 10 18201437008362206552
12382932 28 18335990808709853018
12423570 1 10414494909396663757
13024252 1 17894903027688113167
13296909 8 18337379492185916628
13538477 17 17969239973517559966
13581323 91 18409453578776824970
14817 1 13827329231911191133
15076042 46 18189616034150027776
15219456 202 17775292616816824630
15375462 478 18040720242362253720
15775835 57 18270964544255302859
16945 1 18263667120416245257
17846911 113 18340770338653891569
20511035 2 17614852816220404935
20645464 45 17918279735615792602
20645476 183 17533810283690600759
20871998 184 18342179959641472447
21501502 16 18128253595795169088
21650355 55 18336259132612832328
220403 375 17758107099455775437
232386 152 18262526991055839308
23402539 116 18130491016374650863
23419403 2 17054384782855746349
23559900 14 18269571446644901590
257057 1 17624681754341008951
27216 239 17273676832254894168
2748010 2 17977406940321112997
4072396 5 18262243222972982633
43471831 8 18188492358852291010
53812654 25 18338244846264913277
54338 74 18267290113913330383
5706482 22 18338227172421775315
69090 78 17918272034982284015
77492 1 17531544143060202820
90316 7 18335699421139131264

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.15
2.19
1.24
6.1
0.49
-0.36
-0.04
2.23
-1.31
-0.09
0.11
-0.29
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.811

> <PUBCHEM_SHAPE_VOLUME>
164.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
