67502169 -OEChem-04232404353D 61 64 0 0 0 0 0 0 0999 V2000 -5.2897 0.0180 1.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 3.4203 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6508 -0.5929 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -0.4504 -0.3936 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 0.1172 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 1.7502 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 3.4007 1.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5873 -0.2923 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9899 -0.1772 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9476 -0.7504 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8701 -0.6714 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6015 0.0754 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2867 -0.6774 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 -0.0984 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -1.2598 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 0.9460 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 -0.3321 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -1.3766 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 0.8292 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 0.6775 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 0.4159 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.2928 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -0.1652 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 2.0559 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.5815 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 2.5375 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1992 -1.7047 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 -1.7261 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 2.9894 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5649 -1.9727 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3925 -1.9940 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1615 -2.1173 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4684 0.7825 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7803 -0.8272 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2826 -0.6212 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0670 0.9147 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9007 -1.7839 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3038 -0.1215 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7143 0.0029 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2747 -1.6656 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8623 0.0957 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 1.1276 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 -0.7360 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 -1.6919 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 -2.1068 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 1.8503 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 -2.2895 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 1.6601 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -1.3349 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -1.7586 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.7752 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -1.2464 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 0.7555 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 3.6033 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7465 -1.5921 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4392 -1.6303 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1637 -2.0681 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 -2.1061 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2248 -2.3257 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 3.0653 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 4.0548 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 29 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 4 49 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 53 1 0 0 0 0 6 21 2 0 0 0 0 6 26 1 0 0 0 0 7 29 1 0 0 0 0 7 60 1 0 0 0 0 7 61 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 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 28 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 67502169 > 1 > 1 39 2 13 17 35 12 14 21 33 18 56 54 45 43 42 59 11 25 16 41 46 9 48 30 52 47 27 49 53 34 58 7 38 32 24 44 60 10 3 6 4 15 55 19 36 37 51 29 8 23 28 5 26 57 40 50 22 20 31 > 45 1 -0.36 12 0.27 13 0.28 14 0.08 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.41 22 0.51 23 -0.15 24 0.09 25 -0.14 26 0.16 27 -0.15 28 -0.15 29 0.54 3 -0.81 30 -0.15 31 -0.15 32 -0.15 4 -0.6 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.87 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.37 61 0.37 7 -0.8 8 0.27 9 0.27 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 1 7 donor 3 4 6 21 cation 5 3 8 9 10 11 rings 6 14 15 16 17 18 19 rings 6 25 27 28 30 31 32 rings 6 6 20 21 23 24 26 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 0406005900000001 > 116.5058 > 60.897 > 10 15 12463567370289784175 10162869 55 18202561778634875007 106641 1 14836118853999546515 10666366 153 17821726126755434527 10674148 151 14779269717370408911 11409948 35 16950835895608410347 11456790 92 18059309703313551361 11638347 137 15985108475097995278 12089408 11 18060703918976406121 12522641 24 17775281704054298200 12592606 108 18411140220781714970 13673619 4 18041001718230631588 13692115 27 18266744585429112036 14040221 8 17458631068878011181 14117953 113 18341058445508948614 14400156 96 17559942377081340336 15131766 46 17975980083007846965 15347591 1 18191873537897020883 15554971 5 17989495126129386745 16664035 7 18060137613467578912 16992787 43 9007057968093207751 18335252 98 10879994657833049867 19841028 212 18337110158781273338 21792934 111 18413384341209673624 21792938 131 17096073711326552864 21792961 116 18334016100114704331 21895431 317 18341046311709671143 249057 3 18409731767856264538 335352 9 18408890628728880558 4353968 344 18342173324988340109 437795 160 16773791498759871635 439807 62 17603307034181739802 4516262 110 18193000546222645556 45377200 153 15285940112184603601 474113 269 18411981338665792939 5104073 3 18199764676924869722 58083652 198 18334587849237855376 6081469 158 18040435490679067349 9663363 56 18260264141082878098 9962374 69 18342453755565122798 > 621.9 37.4 2.88 1.26 58.5 2.94 0.11 -24.22 5.92 -9.21 0.22 0.85 -0.18 -1.14 > 1331.37 > 344.3 > 2 5 10 $$$$