54635157 -OEChem-04252423593D 69 71 0 1 0 0 0 0 0999 V2000 8.0538 -2.7248 0.1164 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -3.2129 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 0.9480 -0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 3.0297 0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 -1.8416 -1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -0.5442 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3408 0.8968 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -1.7363 0.7586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 1.6599 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 1.2653 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -1.4194 0.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8197 -2.1611 -0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7778 -0.5186 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5955 1.3133 -1.2620 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5672 -2.7547 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 -2.4001 1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 1.9448 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 2.2344 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 1.8455 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -1.2698 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 -1.1715 2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 0.0801 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 1.2003 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -3.5332 -2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 1.3666 2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 0.2193 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 2.4746 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 1.4976 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 2.6197 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 0.6641 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6478 0.6305 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 -0.7619 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 1.3973 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9753 -1.3879 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0575 0.7714 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1393 -0.6212 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -0.7760 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -1.4389 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -0.5450 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9525 -0.8840 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 0.4034 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -3.2669 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -3.5192 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 -3.0384 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 -1.8588 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8785 -3.0451 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 2.2628 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 2.8135 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 3.1981 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 1.7737 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 2.4317 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 -1.9651 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -0.7185 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 -0.4051 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 -4.2986 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -3.9431 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -2.6590 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6276 2.1784 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5148 1.0876 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 0.5298 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -0.6922 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 3.3711 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 3.6212 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 2.6229 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.2818 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -1.4246 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 2.4831 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9639 1.3681 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1090 -1.1087 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 30 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 28 1 0 0 0 0 9 30 1 0 0 0 0 9 64 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 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 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 29 63 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 54635157 > 1 > 1 57 98 25 79 11 31 23 83 88 60 4 44 41 62 56 39 66 52 87 73 99 46 42 86 45 15 40 16 61 50 20 102 67 37 58 76 89 43 80 22 90 64 74 69 96 55 19 71 14 38 93 28 85 17 68 48 101 30 100 59 75 78 21 97 24 29 5 84 49 12 18 81 63 77 2 33 6 65 27 53 47 72 26 34 7 51 8 36 94 70 54 82 32 9 13 35 91 95 92 10 3 > 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 19 0.57 2 -0.56 20 0.54 21 0.3 22 0.09 23 0.08 24 0.28 25 0.06 26 -0.15 27 -0.15 28 0.12 29 -0.15 3 -0.36 30 0.69 31 0.12 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 4 -0.57 5 -0.57 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 8 -0.66 9 -0.55 > 7.8 > 9 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 22 23 26 27 28 29 rings 6 31 32 33 34 35 36 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341AA9500000001 > 126.6185 > 45.722 > 100830 39 18407758131704895829 10119406 146 18187369787966894402 10580692 12 18412826910790003994 11103572 155 18334011658333004122 11135926 11 18335698299888344751 11973863 73 17531234025511117688 12104220 1 18272654519592956897 12645989 146 18194682794580564127 13811026 1 18412826871665852167 13885169 127 18408603665268943896 14394314 77 18334016060304743272 14856354 85 15719401641880133731 15021287 119 17095527317849987189 15064986 266 17822019748211076320 15183329 4 18114454630603945322 15230672 131 18114733829327207866 15352257 5 18410011044700769410 15439362 3 17975969869865299285 15849732 13 17531247232240491364 18608769 82 18408322190186673184 21236236 1 18336546109764311333 21756936 100 18131635557035988009 21987440 362 17975136435967702213 23559900 14 18339070588589058712 3383291 50 18409730668629285314 3504750 166 18129378366637478399 4073 2 18041000674848808896 4098825 35 18334857230092484122 44389302 135 18338224962081116378 444769 64 18334861610394721291 44802255 64 17168409473643459189 68570916 9 18337676433662211564 999808 66 17967258602125161033 > 684.32 24.97 3.68 1.44 62.18 1.43 0 2.18 -3.54 -5.47 0.71 -3.55 0.32 -0.2 > 1431.517 > 387 > 2 5 10 $$$$