2184078 -OEChem-05181315253D 50 54 0 0 0 0 0 0 0999 V2000 3.3900 1.6248 -0.6700 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 2.6434 0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 1.7967 -2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -0.0713 0.9157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 1.2365 -0.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -0.1592 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 0.0276 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.0765 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 0.0838 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 1.1531 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -1.3758 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 0.9764 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 -0.9780 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 0.4662 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -2.7148 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 2.3388 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 -1.9227 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 1.3219 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.1060 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -3.6662 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 3.2007 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -3.2741 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 2.6973 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 -0.8842 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -0.0705 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -2.0844 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 -1.2707 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4927 -2.2776 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -0.1961 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 0.9211 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -0.8451 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 1.0075 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.0360 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -0.8590 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 0.2004 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 2.0429 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 0.2684 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 -3.0212 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 2.7701 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -1.6357 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 0.9481 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 -4.7233 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 4.2724 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 -4.0329 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 3.3873 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -0.7553 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 0.6989 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -2.8687 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 -1.4218 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 -3.2122 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 2184078 > 0.8 > 1 12 13 33 32 20 5 10 30 7 26 28 38 25 17 34 35 16 37 14 23 29 18 22 27 6 15 24 11 31 21 36 9 4 8 19 2 3 > 39 1 1.45 10 0.36 11 -0.14 12 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.01 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.65 38 0.15 39 0.15 4 -0.81 40 0.15 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 -0.85 50 0.15 6 0.56 7 0.27 8 0.27 9 0.36 > 4.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 5 6 11 12 13 14 rings 6 11 13 15 17 20 22 rings 6 12 14 16 18 21 23 rings 6 19 24 25 26 27 28 rings 6 4 5 7 8 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0021538E00000001 > 84.311 > 40.778 > 10254770 206 17543341666820738882 10369192 42 13552061866181739154 11405975 8 18407763625141854856 11796584 16 18341610374501856914 12107183 9 18118681024557547096 12788726 201 18189888889723721379 13224815 77 16486706817617894940 13583140 156 17917703652032396392 13690498 29 18267886019225141686 13782708 43 17774719891882282983 14117953 113 17689427196749381614 14251751 18 18342171181092615186 14347332 77 18411134783827767935 14848178 5 18341890818565506306 14910302 57 18339350955041596557 15183329 4 18115026290735205484 15250474 111 18335417989307200714 15484559 13 14068765003165402446 15788980 27 18335144167771859336 17349148 13 17917157083079110080 17492 89 18338802328888828246 17818456 19 18335424504651224156 17844677 252 18408888459864958128 17857418 61 18412543253738142554 19489759 90 18200871764643028472 19958102 18 18334845113805405439 20626108 58 18410006650785513650 20775530 9 16123854997029892143 21120745 212 9078814304656183995 21703447 108 18196645422571841664 21781051 124 18261399936509702353 21987440 362 16886660515572276836 22393880 68 18409728460973779834 23559900 14 18272089362410570474 23572383 38 17988359265766226910 249057 3 18263082132553235108 312425 83 18113904891875254084 32027 91 17985553239405123030 340366 18 18261118430672024988 3610482 184 18042145239676315549 376196 1 14184283135222556851 4015057 19 17703494533045332409 4169191 19 16299807541232325588 44062 13 18411421691442203303 460360 51 18335434473296146298 463206 1 17822290116439894450 5085150 59 18128804279338324087 508706 21 18412268315490855239 5104073 3 18202005464205037666 513202 73 18261967340297263155 5283173 99 18341610352478251145 559249 180 18335980857302640394 59755656 520 18263354820839170309 633830 44 16732990842355472956 6712543 237 18049409619398533642 70251023 43 17975698600020456147 7399639 24 17695898213320180344 > 558.38 13.05 3.92 1.4 11.73 1.41 0.04 3.35 2.08 -4.19 0.3 0.78 -0.2 -0.38 > 1226.133 > 302.2 > 2 5 10 $$$$