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Showing structure for CHEM023114: L-Furosine
14497053 -OEChem-09042102023D 36 36 0 1 0 0 0 0 0999 V2000 5.8117 -0.3118 1.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -1.8845 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 -1.3103 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 1.9521 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 0.8136 0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 -0.1588 -1.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 0.2480 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 1.0100 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 1.1335 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 0.0708 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 0.4105 -0.4420 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0420 -0.0656 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 -0.7122 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 0.7421 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 0.0236 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8991 0.4567 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -0.6842 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -1.7335 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.2294 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 -0.5591 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 1.4981 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 1.8028 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 1.5736 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 1.9731 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -0.7097 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -0.4186 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 1.1252 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 1.5530 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -0.8487 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 -0.5222 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 0.5774 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 -0.5243 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2202 1.4673 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -1.0648 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7954 -0.7356 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 -2.7861 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 34 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 14 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14497053 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 73 69 600 115 491 166 5 547 572 103 170 41 3 524 411 13 361 225 549 16 624 372 66 8 136 420 48 177 223 382 140 595 217 159 497 521 377 133 603 514 622 139 162 248 44 538 19 567 199 155 113 51 165 158 492 33 584 26 370 328 12 429 501 488 15 134 30 55 40 588 105 606 591 561 205 431 91 87 20 29 54 386 276 581 629 397 77 27 553 80 378 58 332 65 575 511 181 306 47 243 634 89 147 10 63 587 86 114 188 186 109 7 168 347 23 185 274 31 343 64 120 9 216 586 544 152 56 11 317 344 227 37 439 137 278 172 203 101 192 34 211 175 250 190 349 590 252 255 161 124 577 184 70 104 2 218 309 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.65 10 0.27 11 0.33 12 0.33 13 0.66 14 0.59 15 0.05 16 -0.15 17 -0.15 18 -0.01 2 -0.57 28 0.36 3 -0.28 31 0.36 32 0.36 33 0.15 34 0.5 35 0.15 36 0.15 4 -0.57 5 -0.9 6 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 2 13 anion 5 3 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00DD351D00000001 > <PUBCHEM_MMFF94_ENERGY> 9.7658 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.805 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17275098457776560072 11315181 36 18201443606007012177 11524674 6 16845574236333947119 11719270 70 18202563960193606910 117890 112 9871749091994698340 12166972 35 18113340833614905893 12236239 1 18259985985298183653 125118 31 13326583946836390499 12616971 3 16773789329094693884 13288520 33 18413110589554403333 13533116 47 18187081737743016946 13668630 136 17240483624105404227 13862211 1 18408322185469699688 1420 363 17988647406220509253 14251752 14 17967525753865902909 14251764 18 18259702311872989952 14528608 73 8142079862765836664 15048467 5 9943807785254051723 15183329 4 18334298673220881898 15348495 7 16702012140617930675 15716309 27 18131632296538099247 17834072 33 18334012795944728280 17844677 252 18412831282840494568 17857418 61 18334574642028394074 18222031 100 17822289110757936108 20621476 38 18336827498947762274 20621476 66 8286214855168191559 21130983 4 10519988179435843775 21150785 3 18260557753215116012 220451 1 18187089455129302083 22061861 79 15430031037652619114 2215653 11 15140960656023499032 22224240 67 15482673490196314109 23035841 295 18409167727719017739 23081809 10 17894918407892485068 23198884 109 15791729703115261861 23402539 116 18410291428555359541 23522609 53 18119561836034912149 23536379 177 18410012134841760417 23559900 14 18264203785360096113 29717793 49 17312823775451580532 300161 21 10665224877751333004 3004659 81 18410300224637819332 3014965 18 15574702574464660744 4340502 62 16415480446033774374 465052 167 18343304756459112550 5104073 3 17059507209539066163 5283156 175 18333732412490961113 542803 24 11095885960121196412 57483677 66 18410011043888217254 59682541 52 15719662191633805560 59755656 215 18413674599589670375 59755656 520 17385439956147073603 6438161 24 13623795117738806664 7062679 6 9367353643195680955 > <PUBCHEM_SHAPE_MULTIPOLES> 336.99 21.01 1.46 0.93 1.98 0.22 -0.02 7.33 -0.81 -0.51 -0.07 1.78 0.1 -0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 672.997 > <PUBCHEM_SHAPE_VOLUME> 198.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023114: L-Furosine
