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Showing structure for CHEM022161: Cephaloglycin
19150 -OEChem-03112017323D 47 49 0 1 0 0 0 0 0999 V2000 0.0816 0.8888 0.6352 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 -3.5840 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 1.4906 0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 -2.4484 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -1.3839 1.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 -2.0399 -2.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 2.1971 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -1.4551 0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -1.4825 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 -1.4331 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 -0.7808 1.2243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7873 -1.8579 0.9359 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3185 -2.5482 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -0.9499 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 0.3498 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 1.3726 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 0.9652 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -1.2734 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -1.8610 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -0.8696 -0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3434 0.6362 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 1.2464 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 1.3668 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7873 2.0867 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 2.6331 -1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 2.7535 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 3.3866 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3845 2.5944 1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -0.8345 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -2.4557 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -1.3530 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 1.5639 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 2.3195 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 0.2360 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 1.7684 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -1.3272 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 -2.4489 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 -1.2426 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -3.0662 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 0.6689 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 0.9060 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 3.1260 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 3.3413 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 4.4665 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 3.0699 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5515 1.7610 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 3.3368 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 10 20 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 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 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19150 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 22 32 19 43 33 40 10 20 38 16 3 15 21 34 12 36 23 17 18 31 35 41 2 13 6 30 25 29 37 5 9 27 4 11 14 42 24 26 28 8 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.45 10 -0.99 11 0.44 12 0.28 13 0.58 14 0.12 15 -0.28 16 0.37 17 0.42 18 0.57 19 0.71 2 -0.57 20 0.47 21 -0.14 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 0.06 3 -0.43 31 0.37 37 0.36 38 0.36 39 0.5 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.39 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 cation 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 4 6 19 anion 4 8 11 12 13 rings 6 1 8 11 14 15 16 rings 6 21 22 23 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 00004ACE00000001 > <PUBCHEM_MMFF94_ENERGY> 73.4125 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.211 > <PUBCHEM_SHAPE_FINGERPRINT> 10439779 11 18194955469396242552 10673678 19 18339929221196633137 12422481 6 17458349624129965581 12616971 3 18187072923879431362 12788726 201 17846510200903757264 13617811 41 17976245057209900253 13885169 86 18411143515591382345 14117953 113 18267867186109598668 14251764 38 18048318044400658660 14251764 75 18189911961908870228 144659 39 18343310270959802365 14790565 3 18411141329368106369 15840311 113 18335709291496054637 17810953 82 18334299755959127660 17980427 23 18266717178852237490 1813 80 13398636077965775802 18335252 114 18191016811905792276 19319366 153 18336824183121974123 20511986 3 18340758325678038724 20715895 44 18412262818380517624 21033648 144 17967805089817180870 21298829 104 18408884066536180524 21315764 119 17632022935971152710 21716022 299 15264820477462702214 22122407 14 18116443535665245233 23559900 14 18130508544431935494 249057 3 18340489955010298190 25147074 1 18337657681692097939 268830 7 18114732798339825810 2838139 119 18335698283241511461 3472631 163 18341896272872733669 3680242 22 18186794760686710704 397830 11 17604169076967493897 437795 70 15123239780027247753 5104073 3 18113896087218385458 57724786 102 17241057612420396732 5951187 136 18200607920919109628 6036956 94 17397554580724650620 633830 44 18334572443111062226 9981440 41 17612308955195468130 > <PUBCHEM_SHAPE_MULTIPOLES> 529.92 14.53 4.06 1.38 6.36 0.21 0.14 13.26 -0.36 0.35 0.46 0.34 -0.05 -2.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1114.848 > <PUBCHEM_SHAPE_VOLUME> 298.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022161: Cephaloglycin
