72201045 -OEChem-04192407503D 56 59 0 0 0 0 0 0 0999 V2000 1.8527 -0.2338 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 0.1749 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1356 -0.8624 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1252 0.8892 0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -0.6434 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 0.5833 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -1.3938 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 1.3442 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -0.9962 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 0.9683 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 -1.0939 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 0.5334 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -0.5301 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 1.0517 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8746 -0.2591 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8728 0.2648 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 -0.7254 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 0.1816 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -0.1615 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 0.7000 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 0.1230 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2731 -0.0999 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6529 1.4127 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6728 -1.3777 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 1.7099 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0346 -1.6584 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4475 -0.5362 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4410 0.5790 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9322 0.7225 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9422 -0.6668 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 -1.2453 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -1.2634 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 1.1824 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 1.2053 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -2.0107 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.0342 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 1.9767 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 1.9655 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 0.3303 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -0.3989 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -1.4527 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 0.4659 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -0.4513 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 1.3860 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 -0.8047 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5585 -0.1496 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 0.1940 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8546 0.7676 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 2.1824 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9615 -2.1509 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3515 2.7094 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3881 -2.6484 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1245 -1.3412 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1071 1.3866 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9957 0.9316 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0081 -0.8633 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 39 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 40 1 0 0 0 0 3 21 1 0 0 0 0 3 27 2 0 0 0 0 4 22 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 19 2 0 0 0 0 13 43 1 0 0 0 0 14 20 2 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 72201045 > 1 > 1 23 39 7 15 16 21 33 32 38 34 41 25 8 20 3 44 17 2 24 10 14 19 42 13 28 43 40 36 6 35 26 18 29 30 37 27 22 11 12 5 4 31 9 > 46 1 -0.9 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 0.31 22 0.31 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 -0.15 3 -0.62 30 -0.15 39 0.36 4 -0.62 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 7 0.41 8 0.41 9 -0.14 > 9 > 10 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 1 4 acceptor 6 10 12 14 16 18 20 rings 6 3 21 23 25 27 29 rings 6 4 22 24 26 28 30 rings 6 9 11 13 15 17 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 044DB35500000001 > 79.1423 > 50.747 > 10162869 55 17458346359880713710 10674148 151 17530965753844564697 10883706 142 18410012127190738166 11409948 35 11025781099774026680 11828042 53 12469449732452400087 12013929 94 18272370902350386823 12089408 11 18411419475270441506 12664476 115 18410009940008256449 14251764 46 18410575084663078913 14251920 17 18271806861448840208 14344974 52 18202280346966130608 15061470 23 18411698768842135177 15065858 18 17968089794181731207 15510794 2 17917998256323535734 15840311 113 18040157332482830156 16664035 7 17458062655410490829 16728433 110 18040715883050128509 18335252 98 17561084683388206246 20105231 36 15769775753710131951 21057603 130 18260828229387223511 21362267 2 17774141488389287080 21362267 313 18117272562846762600 21772524 286 15409791163643030963 21792934 111 12973607759859126134 232437 2 18410573981141495850 24893992 56 18335417994276882088 3092352 35 18272369755509703206 335507 130 17275384313245821061 33684 2 11458425734445719409 395649 100 17967816093998549819 4874694 18 15863789491105973546 5028188 123 18410290321123554103 57303763 39 17417244472499752735 59521270 166 17312817153508938863 6057620 51 18271528615269074274 67123 10 18410855460128161795 9663363 56 17167861959950328661 9937071 3 11455893564485636876 > 597.46 51.23 1.39 1.02 0.27 0.01 0 0.62 0.5 -0.13 -0.03 0.03 0 -1.53 > 1292.089 > 324.5 > 2 5 10 $$$$