57401312 -OEChem-04252403573D 57 60 0 1 0 0 0 0 0999 V2000 1.3623 1.0056 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 4.3214 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 -2.8890 2.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -4.7753 1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 -3.0690 -0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 0.6394 -0.7205 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2716 2.3281 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 2.3574 0.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 2.7401 0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9975 3.4178 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 1.5537 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 2.4108 -2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 1.2396 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 -0.6969 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 3.1680 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -1.4621 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 -1.2634 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 2.6040 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 -2.7939 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -2.5953 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -3.3606 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 3.1626 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -3.5917 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 1.1970 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 4.5249 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 0.0958 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -1.1982 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 0.3259 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -2.2619 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 -0.7378 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 -2.0317 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 -4.3654 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 3.4746 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 4.2086 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 3.8986 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6029 1.9189 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 1.0475 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 2.9096 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 2.0317 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 1.5866 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8607 0.5092 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.4049 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 -1.0044 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 -0.6926 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2841 -3.0355 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 -4.3960 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 4.6621 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 4.7107 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 5.2790 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.4482 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7074 1.3259 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -3.4356 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -3.2421 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -0.5524 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -5.0686 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 -4.4185 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -4.6841 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 52 1 0 0 0 0 4 23 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 42 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 57401312 > 1 > 1 48 40 37 44 67 66 15 53 20 61 71 58 79 65 91 68 84 62 24 30 34 75 59 25 29 82 56 81 2 93 69 90 18 36 74 13 52 63 6 78 64 47 31 26 80 41 19 23 7 43 88 21 87 49 70 10 16 5 76 46 28 60 35 72 11 57 3 9 22 32 17 94 89 86 50 33 83 45 85 73 51 27 54 38 92 12 55 77 42 39 8 4 14 > 40 1 -0.08 11 0.37 13 0.37 14 0.1 15 0.71 16 -0.15 17 -0.15 18 -0.05 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.05 23 0.63 24 0.33 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 6 -0.84 7 -0.73 8 -0.57 9 0.3 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 3 4 23 anion 5 1 8 18 22 24 rings 6 14 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 9 10 11 12 13 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036BDFE000000001 > 98.702 > 60.956 > 10305334 12 17913780418846711625 10462674 369 17755614829156361606 10838868 158 18127711339495756222 10928967 22 18057332888132093524 11285246 1 17894636997165795355 11374522 301 17829914357130726866 11374522 58 17902257807697524091 11409948 41 17697296775965246535 117089 54 18341055197959485958 12128747 34 18335137592330573158 12645989 146 18271807968411504886 13402501 40 17975684310511515129 1361 87 18410288116470715549 14251757 5 18334578992851474354 14279260 333 18051125896666923134 14866123 147 18341619183880753305 14910302 57 18261380196281347165 14931854 50 18190447291090446639 15351339 4 18116706314396160810 15927050 60 18194107535841313541 15968369 26 18194379286348011948 17492 89 18343295993935089781 17627616 140 17899974928788295315 17909252 39 18339929345687420440 19246450 95 17698747817417054569 19301676 85 18125716786642470967 19311894 1 18268430135651452699 19315958 150 18195808694930420953 19611394 137 18341039771475650176 20775530 9 18261950872896322573 21057603 40 17189255431859080667 21196832 93 18410864257234229302 23428019 142 18191022300937566150 23559900 14 18341320145886411881 23572383 38 18047741887253334427 25025965 108 17198515093591295198 2835447 4 15764656539620339628 395649 100 18266746775831012302 404807 14 18340491157838894683 437795 96 18050000292569069594 4394409 98 17250866088704261389 4435113 14 18200603501455433726 4461854 278 16679515291058117874 463206 1 18268436741649147168 474144 1 17389926873456484259 484989 97 18341337795051626324 49967989 163 18124332514847140182 508706 21 18259700116543756687 5365585 94 18410011069853290725 54324442 115 18410015424771696818 613672 6 17901370518708050467 6376802 90 18263903502142178956 6431902 208 18272644615624413564 6695519 79 17265247043919433425 7970288 3 18270961233320742692 > 623.97 14.95 7.3 1.57 13.86 0.91 0.12 15.93 5.58 -0.32 -2.42 -1.45 0.14 5.03 > 1337.034 > 347.1 > 2 5 10 $$$$