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Showing structure for CHEM016789: Mezlocillin
656511 -OEChem-09042101213D 61 64 0 1 0 0 0 0 0999 V2000 3.3288 0.3111 -1.2972 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 -1.2957 -1.2412 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -2.0182 2.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 -0.3629 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1185 -2.1547 -0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -1.1637 -0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 0.8796 2.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 -0.9458 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -1.9663 -2.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2778 -1.9047 -0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 -1.5167 0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -0.9201 0.8541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 0.0951 0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 -0.0414 1.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 -0.8436 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 -1.4523 -0.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1802 0.4476 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.4545 0.0608 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5023 -1.8685 0.3765 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8085 -1.8834 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 1.9063 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -0.0111 -2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 -1.1025 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -0.6425 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 0.4176 0.8351 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1892 1.8091 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 0.3561 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 0.0812 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 -0.1714 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 -0.6466 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 2.5495 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 2.3534 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 3.8342 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 3.6381 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5302 0.3091 -1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 4.3784 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -2.1709 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 0.0946 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 -2.8747 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 2.2825 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 2.5616 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 2.0130 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 -1.0584 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 0.0896 -2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 0.5977 -3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -0.4257 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.3628 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6613 -0.7718 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 -0.3209 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 -0.6810 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 1.0628 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 -0.8000 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 0.7800 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 2.1370 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 1.7970 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 4.4101 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 4.0608 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 0.8585 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 0.8434 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1417 0.1607 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 5.3781 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 15 1 0 0 0 0 2 35 1 0 0 0 0 3 20 2 0 0 0 0 4 23 1 0 0 0 0 4 48 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 27 2 0 0 0 0 8 30 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 13 25 1 0 0 0 0 13 27 1 0 0 0 0 13 49 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 30 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 36 2 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 656511 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 72 8 104 56 18 97 30 33 73 77 54 28 48 25 76 59 95 26 41 5 46 42 38 39 63 105 61 84 2 19 7 16 65 50 69 75 93 20 49 58 80 103 53 36 83 70 14 60 68 79 51 10 74 101 6 23 82 24 57 12 86 21 34 62 87 89 100 29 64 15 37 35 43 81 13 17 99 52 91 92 85 96 3 44 98 94 102 22 4 27 90 11 47 67 40 88 66 71 45 31 32 78 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.45 10 -0.65 11 -0.59 12 -0.65 13 -0.73 14 -0.42 15 -0.73 16 0.44 17 0.23 18 0.36 19 0.28 2 1.33 20 0.58 23 0.66 24 0.57 25 0.5 26 -0.14 27 0.69 28 0.3 29 0.36 3 -0.57 30 0.87 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.11 36 -0.15 4 -0.65 46 0.37 48 0.5 49 0.37 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 61 0.15 7 -0.57 8 -0.57 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 acceptor 1 12 donor 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 17 21 22 hydrophobe 3 4 5 23 anion 4 11 16 19 20 rings 5 14 15 28 29 30 rings 6 26 31 32 33 34 36 rings 7 1 11 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000A047F00000001 > <PUBCHEM_MMFF94_ENERGY> 88.9687 > <PUBCHEM_FEATURE_SELFOVERLAP> 85.012 > <PUBCHEM_SHAPE_FINGERPRINT> 10674148 151 12035447255824477284 11062273 29 18191318262929294013 11497681 19 18059859407351038582 12166972 35 18201152248321005393 12516196 113 18408328773923190883 12788726 201 18188208685257987178 13782708 43 15913055261393673614 13911987 19 18041012746889281726 14068700 675 18131913767462832385 14840074 17 18341342148929360501 15021287 119 18411711972341542129 15183329 4 11458426864223000891 15357212 105 10806491244723379306 15439362 3 18048596211814922237 15979999 66 18335979848434160789 16664035 7 18334288740027747220 16994733 274 13840265913787878461 17492 89 18046911477055281682 17852330 134 18335696149170773605 1813 80 18342462513040031229 18222031 100 18272368663775172339 19319366 153 17967248706943102202 20105231 36 13398633862110738996 21424621 283 12107790713457052191 21781055 127 10665221515683360494 21814621 53 14779555594588839272 23559900 14 18263648536230075057 23576562 1 18189049962483733847 24771293 8 18201723976781833448 24771750 20 17755040909428757277 3633792 109 16805882884172533490 4149490 64 18197782309817735427 474113 269 16950831511311568090 5219985 9 18411699868153030273 57527295 17 17677034760870373289 5969126 39 18335983069411322733 > <PUBCHEM_SHAPE_MULTIPOLES> 676.7 21.34 3.53 2.01 15.38 4.75 -0.05 -15.03 7.05 -1.9 0.28 1.59 -0.29 -2.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1413.038 > <PUBCHEM_SHAPE_VOLUME> 386.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016789: Mezlocillin
