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Showing structure for CHEM024236: Mukonicine
86242003 -OEChem-09042102443D 45 48 0 0 0 0 0 0 0999 V2000 -3.8774 -0.7847 -0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 2.8485 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -1.4588 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 1.3852 0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 0.3962 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.4612 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 0.4468 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -0.8193 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -0.7347 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -0.5296 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 0.8537 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 -1.9572 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -2.0138 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 1.7347 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 1.7179 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 0.5044 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 0.3213 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -1.3204 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.4907 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -3.2394 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -0.6985 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 0.6867 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 3.5797 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 -2.8707 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 2.3732 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -2.9671 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 2.6643 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 2.6625 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 -0.4006 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1645 1.3727 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 0.5498 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 0.2338 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 1.1814 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1380 -0.5868 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -2.3917 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -3.3719 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 -3.2428 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -4.1089 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 1.1506 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 4.6428 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 3.4269 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 3.2805 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 -3.3175 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 -3.1491 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -3.2796 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86242003 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 11 -0.15 12 -0.14 13 -0.15 14 -0.18 15 -0.29 18 -0.15 19 0.08 2 -0.36 20 0.14 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.27 26 0.15 27 0.15 28 0.15 3 -0.36 35 0.15 39 0.15 4 0.03 5 -0.15 6 0.03 7 0.42 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 7 16 17 hydrophobe 5 4 5 8 10 11 rings 6 1 6 7 9 14 15 rings 6 10 11 18 19 21 22 rings 6 5 6 8 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0523F2D300000001 > <PUBCHEM_MMFF94_ENERGY> 85.18 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.952 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18268712890650080894 10763959 59 18114176389627228909 1100329 8 18411419501103867178 11405975 8 18411419544153662986 12107183 9 18268714900536201970 12166972 35 18202281364625687616 12236239 1 17846775187859012225 12403259 226 18337104579677141412 12403259 415 18114177510956441309 12403260 363 18342454807721327385 12553582 1 18191573178154935690 12616971 3 18130791148821209129 12788726 201 17417268571144636273 13140716 1 18338524131014291235 13583140 156 17385713691349655761 13675066 3 17968098659321147651 13862211 1 18340482253479983974 14341114 176 18411985745550204072 14790565 3 18341341007249502601 14866123 147 17263007953272003314 15042514 8 18337676416640552251 15099037 51 18339922623594174895 15196674 1 18411699932667093315 15420108 30 17048530609134449184 15442244 35 18411699881280271720 17349148 13 17989205902197801554 17492 89 18337953523108229442 17844677 252 18409455756468175545 1813 80 17095242514642373884 19591789 44 18049722919275200026 200 152 17703784808636320091 20286276 3 18265340675756108442 21033648 144 18339068393211593109 21033648 29 18114728374756048509 21033650 10 16055784008277682545 21065198 57 18410574015416968146 21133410 127 17896593075734997836 21267235 1 18339088098563621227 21279426 13 18051694347876604598 21682296 61 18127416639834614662 21709351 56 18338509721499292125 21859007 373 17825079572395573156 221490 88 18337114583114500554 23227448 37 18339359772735906741 23366157 5 18115023125824239204 23402539 116 18130781218862037253 23558518 356 17898291859869323290 23559900 14 18342735243600490394 3004659 81 18189059703654482190 3178227 256 18336560308646825555 335352 9 18411699846456608870 350125 39 18338239267239870457 3545911 37 18412826910695279272 4214541 1 18411981360077254467 4409770 3 17538551120696191588 474 4 17605275279721858204 5104073 3 18339078305990655946 543358 83 18411422838831194736 6138700 20 18123191208507666126 633830 44 17531241815880081042 67856867 119 18266170811619995768 9709674 26 18411139181594827542 9981440 41 17759801842554670912 9999458 23 18187085048730285190 > <PUBCHEM_SHAPE_MULTIPOLES> 471.32 11.78 3.34 0.79 1.97 0.23 0.03 -0.21 0 -3.09 0.52 0.64 0.18 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1050.042 > <PUBCHEM_SHAPE_VOLUME> 255.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024236: Mukonicine
