NMPC 1657-β-Ylangene (519779)
  -OEChem-12162313053D

 39 41  0     1  0  0  0  0  0999 V2000
    0.9061   -1.1957   -0.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3239    0.4733   -0.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7098   -0.3078   -1.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6873    0.1534    0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6860   -0.2431   -0.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1970   -2.2478    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    0.4843   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -1.5685    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    1.0113    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -1.9027    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.4950   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    0.6577    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    1.2422    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    1.9875   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.0390    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    1.5210   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.8325   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    0.0687    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -0.4631   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.9375    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.8534   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    1.0340   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.1924   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -2.2576    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -1.3832    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -1.2450    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -2.3844    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -2.6830   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    2.4482   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    1.6923   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    0.8849    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.8454    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.8369    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    1.8440   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    2.5271   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    2.6577   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -0.3544   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330    0.6349    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -0.9183    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  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 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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>
519779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
13 -0.3
32 0.15
33 0.15
4 0.12
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
7 1 2 3 4 5 6 8 rings
7 1 2 3 4 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0007EE6300000001

> <PUBCHEM_MMFF94_ENERGY>
47.5814

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.737

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17023745761323061179
12251169 10 17968363641407384936
12326174 3 17418096498962373950
12423570 1 15042789467552375838
12491281 212 17968957399277160980
12932764 1 18201722834330549149
13024252 1 13194783207719075282
13132413 78 17836365947795773556
13134695 92 17699834134260853748
13464514 151 17917441886602773240
13538477 17 17677895823533333091
13571099 52 17916858144548881680
13764800 53 18263658414454135603
13839132 238 18341617082734215156
13898156 1 17461716500321481606
14142880 1 14462009296535299337
14344429 50 18130790005927294310
14817 1 15579457824699981982
15775835 57 18343025501542650097
15852999 172 17972001912609758407
16945 1 18122341538846835606
18186145 218 18202292368463703241
20511035 2 18409450275778721534
20559304 39 18187087260464590173
21501502 16 18412260670464723207
21524375 3 17486470862043876968
21930827 45 18197224852061498246
21947302 44 17775288295700020640
22854114 111 18412267199162724585
22892500 29 18053641604365260365
230 275 18411698781415475925
23402539 116 17768790302545183391
23419403 2 17469286294376469462
23526113 38 17701568180141316222
25 1 17917726698410168576
2748010 2 18335985281350764991
276578 36 18410303518365882795
305870 269 18338786853899588656
3286 77 18271241612980585355
5084963 1 18115595837795225687
528886 8 18114478815469817678
5337951 7 18202010910297525238
53812653 166 18342463668006419250
549884 4 17917440804091458385
7364860 26 18200314316521854670
81228 2 17836931466182362155

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.88
2.11
1.32
4.08
0.61
0.01
-1.82
0.77
-0.26
0.15
-1.1
-0.44
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.292

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
