60185907 -OEChem-04192420033D 60 64 0 1 0 0 0 0 0999 V2000 0.4663 2.4230 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -2.4179 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9019 0.2391 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 1.8278 -0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -1.7318 0.6647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 0.6355 0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2672 0.5747 -0.5326 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5188 1.2782 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -0.7106 0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4402 2.3208 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -0.6690 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 3.5427 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 2.5507 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -1.7533 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 -1.1758 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 4.2568 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 2.8274 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 3.5352 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 3.2288 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -0.7734 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -2.8784 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 -1.9049 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -2.9552 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -1.9840 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -0.8204 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -3.2235 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 -0.8962 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -3.2994 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -2.1357 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 0.0889 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 1.3443 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 0.5845 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 1.7253 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 0.5521 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 -0.6192 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.4468 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 3.2919 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 4.2796 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5604 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -0.4551 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 -1.3139 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 5.2961 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 4.3011 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.7380 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.1361 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 2.6063 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 4.1472 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 4.1289 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 2.4437 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 0.0363 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -3.7117 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -3.8420 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -2.6933 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 0.1603 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -4.1529 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 -4.2642 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8346 -2.2668 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7497 1.0911 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7547 -0.4888 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5561 -0.3269 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 53 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 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 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 14 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 60185907 > 0.8 > 1 16 10 23 19 28 15 17 11 3 27 25 14 18 20 9 13 7 24 26 21 22 6 5 8 2 12 4 > 31 1 -0.57 10 0.3 11 -0.14 12 0.06 13 0.57 14 0.1 15 0.28 2 -0.68 20 -0.15 21 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 39 0.4 4 -0.66 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 7 0.44 9 0.37 > 7 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 5 12 16 17 18 19 rings 5 4 6 7 8 10 rings 6 11 14 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 5 6 7 9 11 14 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965D3300000001 > 107.1531 > 56.056 > 10064457 181 18052542075905995520 10074138 170 16386161697707401459 1100329 8 18409732902396881033 11513181 2 18057890332048159260 12156800 1 17611424629175534001 12645989 146 18272651251138617087 12788726 201 18262238807192915866 12925494 130 18409443731366491859 13122387 1 17473543547701838889 13140716 1 18335971069177888898 138480 1 15600606698805652373 14028597 1 17677310780869418458 14114211 80 15958396222500452793 14117953 113 18340492150065575877 14466204 15 18192416692087309817 14866123 147 18122065291310022218 15001296 14 18335978753090328041 15081414 286 18267592501101753120 15210252 30 17895762932034055308 15420108 30 17119430933262364256 17093844 170 18339353183971770840 17138139 8 17550903111458446413 18681886 176 18269548514966117123 19591789 44 18049726209367582018 19930381 70 17472694106371282947 20567600 299 17981884460527195625 21033648 29 17773021162800686027 21133410 127 17320125834706063821 21860390 5 17981045533208145534 23559900 14 18342454893362405491 244849 19 17488443193453498738 24893992 56 18335700560444362811 25147074 1 17751926822739213194 3014063 31 18410569583047557537 3052486 1 18262519187306192028 338550 245 18335145263289791325 350125 39 18265896865077058465 437795 70 18199208212404207414 463206 1 18410016550579993337 469060 322 17749394706729826068 513532 50 17842571909456321668 6443956 14 18265049309152638948 653340 110 18339911619898720344 9777508 108 18195233430414192472 > 589.82 9.97 5.72 1.14 4.74 3.9 0.06 -6.37 1.78 2.42 -0.07 -0.89 0.42 0.39 > 1290.57 > 321.2 > 2 5 10 $$$$