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Showing structure for CHEM026897: Bis(5-hydroxynoracronycine)
10532237 -OEChem-09042104193D 82 89 0 1 0 0 0 0 0999 V2000 -4.1616 -1.4314 -2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -3.3629 0.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 0.4426 -1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 3.1653 -1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 4.3185 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 1.8024 -2.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 0.8686 3.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -0.0927 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 0.8247 1.4426 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 -0.5110 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 -1.6562 -0.3433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2117 -2.6635 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -2.7216 -1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -0.3865 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -1.4321 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -0.3497 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 0.7838 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -2.2915 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5662 -3.2204 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 -3.6626 -2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 -0.3513 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 -2.0740 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 1.9926 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -0.9106 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -0.1046 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 0.8437 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 -4.1370 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 2.0229 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 2.0190 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 -3.1549 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 3.2711 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -4.1090 1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 3.2569 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 1.0234 -1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 0.4016 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 1.1729 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -0.1948 2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -5.5769 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -3.6188 3.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 2.0222 2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 -0.7327 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 4.4616 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 0.5707 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 2.0926 -2.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 3.2225 3.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 4.4395 2.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 1.4832 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 2.2444 -2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 -2.1128 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 -2.3612 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -3.6593 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 -4.2142 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 -2.5451 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6210 -3.2750 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 -4.6848 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -3.6866 -3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -3.3121 -3.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 0.8442 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 -3.1957 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -4.8916 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -0.8869 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -0.7831 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 0.2500 3.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -6.2560 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 -5.6236 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -5.9571 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -2.5849 3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 -3.6103 3.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -4.2303 4.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 1.2797 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 -0.9903 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 0.1811 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 -1.5383 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 5.4198 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 2.9619 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 2.6933 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 3.2249 3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 5.3711 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 1.6195 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9343 2.9558 -3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 1.0817 3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5213 0.1685 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 70 1 0 0 0 0 4 28 1 0 0 0 0 4 75 1 0 0 0 0 5 31 2 0 0 0 0 6 34 2 0 0 0 0 7 40 1 0 0 0 0 7 81 1 0 0 0 0 8 43 1 0 0 0 0 8 82 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 9 37 1 0 0 0 0 10 24 1 0 0 0 0 10 35 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 26 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 25 2 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 32 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 29 33 2 0 0 0 0 29 40 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 32 60 1 0 0 0 0 33 42 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 45 2 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 42 46 2 0 0 0 0 42 74 1 0 0 0 0 43 47 2 0 0 0 0 44 48 2 0 0 0 0 44 76 1 0 0 0 0 45 46 1 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 47 48 1 0 0 0 0 47 79 1 0 0 0 0 48 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10532237 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 56 1 -0.36 10 -0.57 11 0.29 13 0.28 14 -0.14 15 -0.14 16 0.08 17 0.1 18 0.08 2 -0.36 21 0.08 22 0.03 23 0.09 24 0.1 25 0.09 26 -0.15 27 0.42 28 0.08 29 0.1 3 -0.53 30 -0.18 31 0.4 32 -0.29 33 0.09 34 0.4 35 0.1 36 0.09 37 0.37 4 -0.53 40 0.08 41 0.37 42 -0.15 43 0.08 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 5 -0.57 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.53 70 0.45 74 0.15 75 0.45 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.53 80 0.15 81 0.45 82 0.45 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 cation 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 3 13 19 20 hydrophobe 3 27 38 39 hydrophobe 6 1 11 12 13 14 16 rings 6 10 24 25 34 35 36 rings 6 14 16 17 23 26 28 rings 6 15 18 21 22 24 25 rings 6 2 18 22 27 30 32 rings 6 29 33 40 42 45 46 rings 6 35 36 43 44 47 48 rings 6 9 17 23 29 31 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 48 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 180 > <PUBCHEM_CONFORMER_ID> 00A0B58D00000001 > <PUBCHEM_MMFF94_ENERGY> 225.9171 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.649 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18266167504125627191 10169797 241 16020267898113110771 11007060 377 18117293651933245396 11421498 54 18410852174837552315 11513181 2 17123666857078645094 11763715 3 17554562332957037711 12128747 34 15907389310879019278 12156800 1 18194656324100896497 12160290 23 17766045796725427876 12655364 131 18043525020223361898 12788726 201 18338803436979795926 13751561 76 17110986692308795275 13782708 43 15841565050601770308 14790565 3 18040436599054806782 15775530 1 17187565486433184674 15968369 26 17041178707623948869 16112460 7 18261676957674112458 17818456 19 17767664080526355679 19319366 153 18336551517212968507 20764821 26 18341878719457744961 20775438 99 16616429685917748431 21033650 10 18197808598953442900 21133410 230 16894838129493968264 22223350 30 17543073832654378835 3493558 16 15611283008683326339 4616759 239 18193275420361629584 469060 322 17971788633276754705 57527358 35 17605282787815042253 > <PUBCHEM_SHAPE_MULTIPOLES> 930.9 10.07 6.77 3.65 11.6 1.87 -1.43 -2.28 10.34 -4.49 -5.28 0.31 -0.78 -3.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 2126.895 > <PUBCHEM_SHAPE_VOLUME> 477.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026897: Bis(5-hydroxynoracronycine)
