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Showing structure for CHEM024304: Garciduol C
10672572 -OEChem-09042102463D 54 58 0 0 0 0 0 0 0999 V2000 1.3000 0.7209 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 -2.0967 -2.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -1.7305 1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -1.0581 1.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 -3.9902 1.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 0.8303 1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 -1.5775 -2.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 2.9480 -1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3632 -1.9684 1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -1.5783 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -0.4150 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -0.4573 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -1.5764 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 1.9861 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 0.7805 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -2.7748 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 1.8862 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -1.6532 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -1.3143 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -1.8371 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -2.8119 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 -1.3130 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 -1.8357 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -1.5738 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 3.0183 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 3.2090 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 -1.0393 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 4.2417 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 4.3365 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 0.3416 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 1.3905 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 0.5144 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 -0.9793 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 2.6818 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8893 1.8056 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 2.8893 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -3.6870 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -2.0391 -3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9946 3.3033 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 5.1303 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 5.2903 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -2.6334 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -1.0735 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -3.8109 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -1.4130 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 1.2697 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8996 -0.3130 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -0.0574 -3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -1.2032 -4.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -0.8335 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 3.8283 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 3.5259 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 1.9676 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 3.8946 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 33 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 19 1 0 0 0 0 4 43 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 15 2 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 25 1 0 0 0 0 8 51 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 25 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 39 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 46 1 0 0 0 0 32 35 2 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 34 36 2 0 0 0 0 34 52 1 0 0 0 0 35 36 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10672572 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 49 1 -0.17 11 0.08 12 0.09 14 0.09 15 0.4 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.09 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.4 28 -0.15 29 -0.15 3 -0.53 30 0.09 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 44 0.45 45 0.45 46 0.15 47 0.15 5 -0.53 51 0.45 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 1 11 12 14 15 17 rings 6 10 11 12 16 18 21 rings 6 13 19 20 22 23 24 rings 6 14 17 25 26 28 29 rings 6 30 31 32 34 35 36 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 899 > <PUBCHEM_CONFORMER_ID> 00A2D9BC00000001 > <PUBCHEM_MMFF94_ENERGY> 141.2108 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.113 > <PUBCHEM_SHAPE_FINGERPRINT> 10838868 217 17978776931351308569 10928967 22 11819576847677137089 11049842 53 17346331379080859014 11763715 3 16982330534128507006 12422481 6 18198051487263405770 12633257 1 18260268504162762003 131258 38 17676776370256832226 13583140 156 18114738219031703983 13965767 371 18131058317161604114 14040222 75 17329712020614583757 14294032 229 17346322639819092287 14400156 96 17822020834779936421 14784336 7 17477750742914114495 14790565 3 18117003393484949092 14950920 106 18040715930610896939 15219462 58 17970934325806508291 15297060 5 17346606265682621674 15448158 71 18342751736265247745 15475509 8 18341626914879726508 17818456 19 17988362568078859768 17980427 23 18201424857614753039 19319366 153 17978506760579762416 20642791 268 18341035372870235666 20715895 44 17983299223345725585 20739085 24 18409166576515158978 21133410 230 16831793751633396494 21756936 100 17836091448189089764 21927370 108 17243574193132089058 21987483 16 18189356688048023011 22122407 14 18409731794179417385 23559900 14 16772961281070125383 24771293 8 18269538560475909674 474 4 18120077627658022226 5081480 168 17126527919762493045 > <PUBCHEM_SHAPE_MULTIPOLES> 688.04 11.1 5.16 2.25 9.96 3.9 1.57 5.51 -7.08 -4.06 0.35 0.36 -1.61 -3.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1568.017 > <PUBCHEM_SHAPE_VOLUME> 356.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024304: Garciduol C
