100437 -OEChem-05231302143D 43 45 0 0 0 0 0 0 0999 V2000 1.5081 -2.2620 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 2.4317 -0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -2.3678 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9377 -0.1808 -0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 0.4371 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 0.0276 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 0.1343 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -1.0996 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.2613 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -1.1529 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 1.3144 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -0.0263 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 0.2126 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -0.0616 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4856 -0.0424 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 0.2602 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 0.2405 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 -0.1135 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 -0.0944 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 0.3358 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 0.3159 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -0.1300 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3634 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -2.8011 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 2.9978 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 2.2824 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -0.0494 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 -0.0197 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 0.2415 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 0.2036 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 -0.1408 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 -0.1080 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 0.3727 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 0.3371 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -3.0656 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -3.6734 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -2.0773 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -3.1235 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 2.2534 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 3.4620 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 3.7713 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 -0.1999 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 0.4616 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 35 1 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 100437 > 0.8 > 1 2 > 33 1 -0.36 10 0.08 11 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.53 42 0.45 43 0.45 5 -0.53 8 0.08 9 0.08 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 12 14 15 18 19 22 rings 6 13 16 17 20 21 23 rings 6 6 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 42 > 0001885500000001 > 105.1381 > 40.597 > 10 15 17822566214249106656 10090160 65 18113051631991665395 10366900 7 18411981364367012608 10670039 82 18263375715818291588 10906281 52 18114762459421012201 1100329 8 18266178507536368617 11578080 2 17534050879079073725 11646440 116 18272661181418710865 11963148 33 18114457959146630387 12011746 2 18411418414381838153 12107183 9 15217199546547742844 12166972 35 17967533501591584620 12390115 104 17986968365913166528 12516196 113 18272932743632273673 12553582 1 18342449344633449877 12788726 201 18271523092300015897 12838862 33 18337935861938360029 12916748 109 18411985750314682592 13140716 1 18194402414255478816 13533116 47 18337946806174673410 13540713 5 18122905326329260561 13583140 156 16515693272488633728 13862211 1 18411133653866032863 13911987 19 18188219791858733293 14787075 74 18059572529131194968 14790565 3 18338528511622931261 14840074 17 18343581845794140127 15131766 46 15866343799606615750 15183329 4 15841839940623325766 15849732 13 17530685425206955782 16945 1 18410573993757248980 17349148 13 18186241718763710020 17980427 23 17822585918852445829 200 152 18410007728506027525 21236236 1 18342741767234430425 21267235 1 18272938258617850887 21641784 216 18187940434222571197 21781051 124 18042146356695398730 22224240 67 18335698377350873450 23402539 116 18273210919614970533 23536379 177 15769782346574673006 23559900 14 18270405014050845516 23569914 152 16904673789132234109 23569943 247 17701276727893163622 25147074 1 18194683665872739088 283562 15 18341615863327844409 312423 11 18194404394214582419 335352 9 18410574023827334260 34934 24 18411132550197042535 350125 39 18194404394625902538 4072396 5 18260539022556698234 4073 2 17131548457300795982 4340502 62 16805042908722960243 469060 322 18335715909534587041 5104073 3 18266178322842154625 5486654 2 18409731776503857531 59755656 215 18411423878329793054 59755656 520 18343016713702621894 7226269 152 18410574011000571136 7495541 125 17240490259682183365 > 485.14 13.87 2.1 1.22 1.43 0.12 0.02 -1.05 1.08 -0.14 -0.75 0.04 -0.04 -0.56 > 1070.366 > 262 > 2 5 10 $$$$