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Showing structure for CDB000461 (Gamma-Eudesmol)
6432005 -OEChem-12282220123D 42 43 0 1 0 0 0 0 0999 V2000 3.1732 -0.2327 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -1.0726 -0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5158 -0.0236 0.4224 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9035 0.4249 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -1.8206 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 0.7039 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -1.5304 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 -1.3193 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 0.2507 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 1.3937 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -0.3470 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2504 -1.6655 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 1.0842 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -0.4718 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 1.7518 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 2.8742 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 0.3553 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -2.9033 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -1.5396 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.3917 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.7755 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -2.0430 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -1.9810 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -1.2087 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 -2.3492 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 -0.5584 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 -0.4698 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -1.1318 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -1.6216 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 -2.7197 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 1.2933 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 1.7593 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 -0.1638 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -0.2536 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -1.5557 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 2.2624 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 1.9401 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 2.2305 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 3.3227 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 3.1167 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 3.3642 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -0.0610 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 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 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 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6432005 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 10 -0.28 13 0.14 16 0.14 2 0.14 4 -0.28 42 0.4 6 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <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 4 8 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0062250500000001 > <PUBCHEM_MMFF94_ENERGY> 39.2518 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.392 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18409166610468812829 10608611 8 18412825772302118456 10922523 26 18202285762703820894 10967382 1 18264771128415967721 11132069 177 18343301457359921457 12251169 10 18261948570820128472 12382932 28 18408889546533830339 12491281 212 18262247620312488472 13024252 1 17894625981065414187 13140716 1 18337392763492540801 13221675 6 18410011026618826691 13380535 76 18409164377038287651 13538477 17 18113621209242791010 13581323 91 18408882927999776416 13764800 53 18114194067485362939 14144814 61 18334857216569350096 14614273 12 18114732746805421829 14787075 74 17969791971895493315 15196674 1 18408603686274353433 15309172 13 18342182137548659163 15375462 478 18334857242497487351 15442244 35 18119805816278567666 15536298 74 18268709424722372666 15669948 3 18270678787354434006 15775835 57 18341054021275174561 16945 1 18409453552986026187 18186145 218 18408887334604794620 19422 9 18040157318431986658 19868273 325 18270112560330325261 20510252 161 18413111679495187849 20511035 2 17693632845772962595 20525323 117 18410848897476370222 20645476 183 17677349323357650014 20645477 56 17989200465096272072 20871998 184 18272092720827076167 21267235 1 18335990817273745019 21486144 27 16773791545481785514 21501502 16 18193275191788911203 21524375 3 18268144258407278713 22802520 49 18270697388947626118 23236772 104 18333448750964498907 2334 1 18049442840030920313 23402539 116 18341600547073286838 23419403 2 15900021844316561941 23463225 33 18186798046109617650 23557571 272 17986115325663104134 23559900 14 18342742901690787404 2748010 2 18122060072744779313 43471831 8 18261392200472326795 474 4 17097785822761833620 5104073 3 18408604781327562440 53655031 270 18334293154409329203 69090 78 18060133245516642079 7097593 13 17753035103919788978 7364860 26 18123749760002879338 9709674 26 18412268332844712822 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 6.16 2.32 1 2.89 0.99 -0.25 0.88 0.64 -0.98 0.07 0.22 -0.38 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 661.922 > <PUBCHEM_SHAPE_VOLUME> 186 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000461 (Gamma-Eudesmol)
