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Showing structure for CHEM022243: Cephapirin
30699 -OEChem-09042101243D 45 47 0 1 0 0 0 0 0999 V2000 -0.4078 1.6016 -1.9718 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 -0.4368 -0.7075 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 0.7654 2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 0.2719 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 0.1295 2.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 -1.8181 1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 1.8346 1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 -1.5447 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 1.1177 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 1.8679 -0.6308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -2.9733 -0.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 2.2247 -0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2511 2.3316 0.2301 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8140 1.2872 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 0.2909 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 0.2514 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 1.0388 -1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -0.5781 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -0.6056 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 1.6564 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 1.1598 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 -0.3410 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -1.4267 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9960 0.6790 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 -1.6230 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -2.0029 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -2.3976 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -2.7605 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 3.0860 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 3.3123 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 1.9118 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 0.4140 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 1.6874 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -1.1545 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -1.2886 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 1.8837 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 1.0737 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 -0.4309 3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9900 1.3708 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9664 0.1755 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8515 1.2182 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 -1.1973 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -1.8721 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -2.5806 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 -3.2295 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 38 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 22 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 33 1 0 0 0 0 11 27 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 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 M END > <PUBCHEM_COMPOUND_CID> 30699 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 13 25 19 8 41 29 9 11 33 34 31 20 21 26 27 16 14 2 4 36 3 12 35 28 38 24 6 5 32 22 37 30 15 40 18 17 23 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.45 10 -0.65 11 -0.62 12 0.44 13 0.28 14 0.58 15 0.12 16 -0.28 17 0.37 18 0.42 19 0.71 2 -0.33 20 0.57 21 0.29 22 0.66 23 0.1 24 0.06 25 -0.15 26 -0.15 27 0.16 28 0.16 3 -0.57 33 0.37 38 0.5 4 -0.43 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.57 9 -0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 10 donor 1 11 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 19 anion 4 9 12 13 14 rings 6 1 9 12 15 16 17 rings 6 11 23 25 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000077EB00000001 > <PUBCHEM_MMFF94_ENERGY> 69.8773 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.139 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18114759126795481070 11135609 187 18199467851683061568 11796584 16 17632299020969609277 12156800 1 11750835174650111754 12166972 35 17823137813850216630 12592029 89 18411696625241614692 12788726 201 16773806896064114795 13402501 40 18260831518224298670 1361 2 18410009944614460231 13617811 41 16732983116283938133 14251757 17 18188200988650160269 14659021 117 16320617542038708302 14747281 78 17750819759572429348 15183329 4 18273215266881769429 15475509 8 17967817120136862053 15635459 17 18335987489116929270 15664445 248 17676207995744047716 17492 54 18339095868924084662 20645477 70 18413672405072209668 20691752 17 17386289770659605829 21285901 2 17968090902425835685 22182313 1 17749687284729467779 23557571 272 16733563713667244872 23559900 14 18113622321544492397 238 59 18410299099493433620 27425 322 16444194303651583116 3472631 163 15792021129103877916 35225 105 17193205955503165542 4340502 62 17987790946982145184 463206 1 18199462328265000143 59755656 215 18333724728752550253 70251023 43 18057052306846703358 > <PUBCHEM_SHAPE_MULTIPOLES> 533.77 11.71 2.95 1.99 16.44 0.91 0.84 2.01 -4.43 -2.9 -0.22 0.12 0.02 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1103.919 > <PUBCHEM_SHAPE_VOLUME> 305.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022243: Cephapirin
