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Showing structure for CHEM030611: Garcimangosone B
11143989 -OEChem-03242310493D 54 58 0 0 0 0 0 0 0999 V2000 -4.9762 -0.2020 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -1.7491 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 -1.2232 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 -2.7712 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 2.2699 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 2.7022 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 1.1403 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 2.1572 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 1.9821 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 0.5316 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -0.4575 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 0.1186 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4871 1.3328 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8110 1.2723 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -1.2454 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -1.8139 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 1.0684 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 0.5088 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 -2.2064 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -0.8699 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1944 -0.4311 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 0.7909 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 1.3448 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -0.5951 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -1.4238 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 1.0658 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 1.6448 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9996 -0.7884 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -0.8897 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -3.2640 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 2.0059 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 3.1857 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 2.5386 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 2.4136 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8325 2.3398 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5245 1.1640 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1803 0.6067 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8018 1.0840 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2315 2.2681 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4879 0.5278 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -3.2633 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -2.5036 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 1.6960 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 2.7242 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9747 -0.2892 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -0.5082 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1657 -1.8703 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 -1.9733 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 -0.6836 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 -0.3943 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 3.0675 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 -2.4540 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -4.0042 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 -3.7491 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11143989 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 -0.14 11 0.08 12 0.09 15 0.08 16 0.08 17 0.4 18 0.09 19 -0.15 2 -0.17 20 0.08 21 0.42 22 0.03 23 0.08 24 0.08 25 -0.15 26 -0.29 27 -0.18 3 -0.36 30 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 51 0.45 6 -0.53 7 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 21 28 29 hydrophobe 3 7 13 14 hydrophobe 6 1 7 8 9 10 11 rings 6 10 11 12 15 16 19 rings 6 18 20 22 23 24 25 rings 6 2 12 15 17 18 20 rings 6 3 21 22 24 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00AA0B3500000001 > <PUBCHEM_MMFF94_ENERGY> 119.9058 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.093 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113905961100376129 10050765 1 18266741466206675768 10319926 262 18342165700650769674 10411042 1 18051412062011508739 10835480 77 18341325699685353136 10906281 52 18339379482251163452 11135926 11 18335412422697340967 11524674 6 17561362872451315367 11578080 2 17345174800359270977 12107183 9 17976537213480372994 12236239 1 17894912940709957218 12788726 201 17773596014377425545 12838862 33 18337093576572101313 13402501 40 18410012113356478300 13782708 43 17632015363828330198 14117953 113 18261673688819366469 14790565 3 18408891732751675300 15021287 119 17240207629274984925 15082195 135 17972033905636894333 15131766 46 16228327189754085644 15183329 4 18410858737605031048 15196674 1 18410294748248314640 15361156 5 18113912579903468060 15461852 350 17275096267427687364 1577012 14 18259987106785567580 15927050 60 18333169466369583427 16087824 20 18264490590233537125 17492 89 18120375616783979667 17844677 252 18338805623096719002 17899979 129 17468172476904429797 18608769 82 18409453618191433155 18681886 176 18342734152610173642 19611394 137 17969519263389691315 20028762 73 18271805774474448638 20511986 3 18261942007688132850 21033648 144 18411127061450547189 21033648 29 17774987017114541834 21130935 74 18413102880020172314 21133410 171 17331622241311193194 21236236 1 18411136970045216855 21267235 1 18337399338982215979 21279426 13 18411420618222320132 21709351 56 18336824281563031615 22311459 1 18338235968583570408 23081809 10 17894631478839980382 23402539 116 18412541037228803054 23522609 53 17970374592968338340 23559900 14 18342733061219651241 24771293 8 18262796410803915268 249057 3 18409449180946838669 3004659 81 18334018285793946236 335352 9 18409731755023649221 350125 39 18409450297195340760 3545911 37 18410294692245214081 4017518 198 17346604050107921022 4073 2 18114468950283535738 4093350 32 17059499517241979295 4214541 1 18410294726525727249 5104073 3 18409729599440619072 559249 180 18408882944879374619 59755656 215 18338800014122540862 59755656 520 18334290959892219327 6328613 192 18334301985105131252 7226269 152 18130790014981777945 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 17.75 2.87 0.86 11.53 0.94 0.14 -0.41 0.52 -3.46 0.2 -0.01 0.03 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1306.12 > <PUBCHEM_SHAPE_VOLUME> 308.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030611: Garcimangosone B
