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Showing structure for CHEM023648: Euglobal IIb
10385496 -OEChem-09042102353D 58 60 0 1 0 0 0 0 0999 V2000 -0.0610 1.4010 0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -2.5325 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 1.6427 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 3.6559 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 -0.4844 -0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 0.7528 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1340 -0.7238 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -1.4934 0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5677 0.9769 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 1.6613 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0475 0.7201 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 1.4412 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -2.8626 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -0.6604 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 1.8495 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 1.1537 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 0.7125 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -3.6829 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -1.2274 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 1.4779 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 0.9996 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.1695 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -3.9018 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -2.9733 1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 -0.4591 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 0.8920 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 2.9020 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8753 -1.0677 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -0.7391 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -1.0599 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -1.6316 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 2.0111 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 0.3562 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 2.6528 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -0.3391 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 0.8983 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 1.6134 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -3.4965 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -2.7342 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 2.3641 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0097 1.8894 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 -4.6607 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 0.7944 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 0.1703 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 1.9179 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 -0.9992 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5293 -0.4590 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 -0.1065 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -4.6274 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -4.3046 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -2.9879 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -2.4141 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -3.7942 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -2.5266 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 3.3212 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -2.7083 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 -2.1422 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 1.0838 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 56 1 0 0 0 0 3 26 1 0 0 0 0 3 58 1 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 27 55 1 0 0 0 0 28 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10385496 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 14 9 5 16 7 18 12 8 4 19 2 17 11 1 10 6 13 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.14 12 -0.29 14 -0.14 15 -0.29 17 0.08 19 0.08 2 -0.53 20 0.09 25 0.09 26 0.08 27 0.42 28 0.42 3 -0.53 37 0.15 4 -0.57 40 0.15 5 -0.57 55 0.06 56 0.45 57 0.06 58 0.45 6 0.42 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 16 21 22 hydrophobe 3 18 23 24 hydrophobe 6 1 6 7 8 14 17 rings 6 14 17 19 20 25 26 rings 6 6 9 10 11 12 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 17 > <PUBCHEM_CONFORMER_ID> 009E785800000003 > <PUBCHEM_MMFF94_ENERGY> 111.6157 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.776 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18266766686950503321 10670039 82 18409166614742882588 11007060 377 18340498863036435384 11227688 84 18197206161034759447 11578080 2 17678445364873092333 11582403 64 16554481895686240768 11963148 33 18116423938051733723 12236239 1 17821723978860713052 12422481 6 17753027425150824584 12788726 201 18412828014085058832 12954195 1 18131079211761144521 13140716 1 18051410970846443345 133893 2 17896031049198186506 13540713 5 18196085552463373233 13941206 138 18186804712105050778 14251757 17 17703526410566416294 14790565 3 18409169887786991288 14840074 17 17240485844445254196 14955137 171 18050015677658394955 15183329 4 18113621188548644172 15575132 122 17749103400657631149 16752209 62 18265048218721692850 1813 80 17609490523919306258 18681886 176 18188768495432546068 19591789 44 18050285066149040467 200 152 15625954156935612012 20567600 347 18409449193721197958 20642791 178 18121779430833520930 20691752 17 17532100388495951842 21033650 10 17984176766652944164 21267235 1 18269839873552969485 22393880 68 18271244924042031996 22907989 373 17757299306612493070 23366157 5 18043809784116327314 23402539 116 18341048600989913620 23558518 356 18193269694668641931 23559900 14 18198624535339606584 25147074 1 18269832017815283137 3004659 81 18407762522226465542 3298306 158 18343587343706174534 350125 39 18339073770990324889 352729 6 18117009981283525963 4058900 60 17967526840471542651 469060 322 18263946461090038521 474 4 17967813855539320530 5265222 85 18265912409544975876 59755656 215 18412825815172735479 6138700 20 18339362968798703822 9709674 26 17910956065279322128 9981440 41 18334576866752986163 > <PUBCHEM_SHAPE_MULTIPOLES> 546.88 10.82 4.14 1.27 1.63 3.09 0.13 -5.08 4.4 -0.3 -1.02 1.15 0.06 -1.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1171.536 > <PUBCHEM_SHAPE_VOLUME> 300.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023648: Euglobal IIb
