3372 -OEChem-03112017283D 56 59 0 0 0 0 0 0 0999 V2000 4.7264 -1.7160 0.3908 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 4.8643 0.6196 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 4.3454 -1.1054 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 4.1006 0.8983 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0801 0.5687 1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 0.2513 -0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5847 -0.2312 0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -0.9366 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -0.8789 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 0.5904 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -0.5684 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 0.8997 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 -0.0472 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -0.3403 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 0.0657 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -0.6132 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9791 0.3012 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 0.1393 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 -2.2910 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -0.0888 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -2.7600 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 1.4761 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -3.2196 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 2.5354 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 0.9812 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -4.1026 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 2.2880 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -4.5518 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -4.9944 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 3.9326 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -1.7967 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -1.0779 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 1.4766 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 -0.2281 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 0.2513 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 -1.4538 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 1.8157 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 1.1028 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.8987 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 0.8168 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 0.5037 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -1.1870 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 -0.7767 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 0.9345 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -1.4266 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 0.2418 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8928 1.1731 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2174 -0.5791 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.7401 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -2.9659 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 0.8066 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -4.4685 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 3.0943 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 0.6981 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -5.2412 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -6.0292 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 17 1 0 0 0 0 5 54 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 3372 > 1 > 1 33 23 36 13 42 40 9 16 22 18 26 34 30 14 2 8 35 27 38 37 28 5 10 32 6 29 31 39 25 19 21 20 11 24 4 7 41 12 3 15 17 > 37 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.27 15 0.27 16 0.37 17 0.28 18 0.1 19 0.1 2 -0.34 20 0.1 21 0.1 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 4 -0.34 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.81 7 -0.81 8 -0.57 9 0.27 > 8.6 > 9 1 5 acceptor 1 5 donor 1 6 cation 1 7 cation 1 8 cation 6 1 8 18 19 20 21 rings 6 18 20 22 24 25 27 rings 6 19 21 23 26 28 29 rings 6 6 7 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000D2C00000001 > 81.6168 > 45.704 > 10162869 55 18270668862460336855 10165383 225 18260556645392998798 10411042 1 18051132485004264958 10816530 23 18048316935686465570 1100329 8 18267010847483460592 11505856 67 17040086900983424989 13533116 47 18336271137574276275 13583140 156 18336535024359009503 13785724 45 17983585099920265255 13955234 65 18409726248933792707 14400156 188 18335143033912036954 14565420 104 18341610477174682315 15475509 84 17761768469213416638 15483637 11 18050283661500094781 15950262 2 15623658480284411570 19319366 153 18272646900293826537 19427546 62 18338518663230805339 1979834 28 18187086169648158669 21049683 271 18188780435905626030 21130935 74 18335711499636895555 21344244 78 18199737055689736130 21792934 111 18113903724751951269 22033318 11 17771366192412450209 22122407 14 18129958853237820825 23559900 14 18336257951776471919 23845131 108 18192427691451620906 3178227 256 18408038507865992722 394071 54 18271814493009463643 4058900 60 18267039425236440936 4144715 1 18260836952080809433 5104073 3 18265617572798179057 57527573 199 17271701061679236552 57816373 69 18269277855476733215 68570916 9 18271807952491618775 86090 222 17531537486035598131 8988823 20 18410578349540246775 9777508 108 17905885134847745178 9896288 288 17257924327255001840 > 578.6 16.2 6.3 1.16 48.56 0.93 0.23 2.36 -6.23 -13.12 -1.2 0.96 0.18 0.39 > 1218.434 > 329.1 > 2 5 10 $$$$