60194060 -OEChem-05102411103D 61 65 0 1 0 0 0 0 0999 V2000 -1.0038 -4.1078 -0.5438 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -3.7183 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 -4.4060 0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -5.0586 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9538 3.7008 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 1.2930 0.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -2.6054 -0.2229 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9540 -0.7495 -0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -0.1698 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 0.7007 1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.2849 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 -1.6663 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 2.4691 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -0.0488 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 0.7866 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 0.4192 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 1.4435 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 3.9242 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4095 3.2766 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -2.5895 -0.0491 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6602 -1.1607 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 1.0983 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 0.6235 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -3.3602 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 2.4976 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 1.4688 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 -3.6646 -1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 3.3553 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 2.8461 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 3.1170 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 1.7230 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 0.3154 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -0.4066 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 1.2602 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -1.8364 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -1.9084 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 2.1721 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -0.1887 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 1.4734 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 0.8369 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 -0.5711 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2129 0.4899 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 1.7651 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8345 4.6099 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 4.1997 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8804 3.1183 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0985 3.5294 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -3.0276 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 -1.3608 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -4.2847 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 -2.7624 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 2.9268 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 1.0106 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -4.5560 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 -2.8887 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -3.3173 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 4.4303 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -4.1989 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9637 3.9396 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3174 2.5385 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 2.5307 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 58 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 60194060 > 1 > 1 4 5 14 9 19 17 6 16 2 13 3 15 7 11 18 12 8 10 > 37 1 1.33 12 0.36 13 -0.19 14 -0.18 15 0.27 16 0.27 17 0.37 18 -0.2 19 -0.2 2 -0.68 20 0.54 21 -0.33 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.11 28 -0.15 29 0.08 3 -0.65 30 0.28 37 0.1 4 -0.65 44 0.1 45 0.1 46 0.1 47 0.1 49 0.27 5 -0.36 52 0.15 53 0.15 57 0.15 58 0.4 6 -0.81 7 -0.85 8 0.03 9 0.18 > 7.2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 5 8 14 21 22 23 rings 6 22 23 25 26 28 29 rings 6 6 9 10 11 15 16 rings 6 7 9 12 14 20 21 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D0C00000001 > 80.6495 > 61.088 > 10190206 1 18196645418456131765 10411042 1 17544192679892254410 10675989 125 18123473778516395249 1100329 8 18409727344841627658 11135609 127 18194390109976899341 12107183 9 18334845127107045280 12730499 353 18335712598430974985 12788726 201 17905597062569341442 13140716 1 18335702771703706514 138480 1 17834396713643277685 13944108 23 17975703783482629828 140371 6 17835805197066035833 14294032 229 18194416699749637689 14790565 3 18410575093464659909 14955137 171 18049442535073106698 15081414 286 17691408504112358017 15198563 99 17908142432240389797 15324884 4 17973198151011072939 15420108 30 18336534006536259632 15439362 3 18411983525374248740 15484559 13 18052823550856306935 15664445 248 17838342878197731711 15927050 60 18411138065014029126 16087824 20 18122909991920180539 17899979 129 18266747874636017685 17980427 26 17749937882832937435 18681886 176 18196926669673121251 19427546 62 18337673010583143673 20739085 24 18051408462073962978 21033648 144 18114457882343153221 21307412 95 17986139386739719524 21641784 216 17473561616149387613 23558518 356 18118687857929967262 23559900 14 18121218680414856633 23929065 36 17767385139696355824 266924 87 18123747827510306374 283562 15 17976253865798057674 3388396 114 16678112305516181925 350125 39 17978800334980746320 376196 1 18261114015804159177 38695281 34 18411418388923641005 4058900 60 18338809922290923881 46194498 28 18048029672064971965 474 4 18411982425477531641 6443956 14 17832710067422899159 8272917 22 18124033430182105789 9981440 41 18335702792466841737 > 582.82 10.57 7.26 1.15 5.12 6.36 0.03 -19.1 -1.4 -0.72 -1.4 0.56 0.78 -1.36 > 1237.656 > 330.7 > 2 5 10 $$$$