55719515 -OEChem-04262400393D 57 60 0 0 0 0 0 0 0999 V2000 4.9797 2.8784 -0.4014 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -0.0196 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 1.1475 2.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9863 -3.1981 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9145 1.0174 -1.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 0.7131 1.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 2.0173 -0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 0.3913 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 2.0178 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 2.4636 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 1.2528 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 1.3348 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 0.1699 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 1.2034 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 0.6927 1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 0.0758 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 1.6150 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 0.8493 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -1.2843 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 -1.8710 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 0.2625 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 -1.0975 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 0.4454 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 1.7057 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 -0.7441 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 -0.7814 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -1.8631 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0424 -3.7329 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9418 0.3529 -2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 -1.9378 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 -3.0195 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 -3.0568 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 2.9154 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 3.2778 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 2.8678 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 0.8042 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 1.9716 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 1.7271 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 0.5526 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -0.6673 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.2465 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 3.0250 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 1.9099 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -1.8914 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2516 -1.5518 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2645 2.0125 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1407 0.0632 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -1.8567 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 -4.7992 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8170 -3.6640 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0087 -3.2848 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4158 1.1043 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7237 -0.0370 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5319 -0.4151 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4907 -1.9688 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 -3.8908 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6244 -3.9575 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 42 1 0 0 0 0 8 17 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 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 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 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 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 31 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 55719515 > 1 > 1 92 50 113 72 38 110 104 68 81 71 60 10 88 78 40 101 98 77 49 32 30 34 99 62 15 105 108 96 80 100 109 36 45 124 57 85 28 69 37 73 116 35 84 64 47 17 83 87 74 6 55 97 19 95 54 115 79 53 94 67 86 118 91 39 41 21 16 56 48 61 76 93 63 58 7 65 9 111 22 121 5 90 89 52 4 11 20 24 66 3 51 31 82 112 33 117 2 25 103 70 23 114 46 29 18 27 14 75 43 12 59 119 13 26 122 120 106 107 123 102 42 8 44 > 40 1 -0.08 12 0.3 13 0.3 14 0.57 15 0.54 16 0.09 17 0.44 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.08 22 -0.15 23 0.17 24 -0.11 25 0.05 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.36 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.49 8 -0.57 9 0.06 > 9.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 17 23 24 rings 6 16 18 19 20 21 22 rings 6 25 26 27 30 31 32 rings 6 6 9 10 11 12 13 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0352365B00000001 > 100.7546 > 45.674 > 10 15 13470678244776477668 10369192 42 9079115566347073017 11135926 11 18411985733135079827 117089 54 18053952749979001942 12013929 27 18189618418232125327 12120059 9 18268127890123519818 12373685 5 17631453367811030221 12522641 126 18114195180989863908 12539765 74 11458418016944033368 13008946 170 18265899241260668652 13533116 47 18409736175479043608 13782708 43 18410293631293508900 14340393 91 18187078438660416941 14849402 71 9078820896925087999 15183329 4 13984660373395497804 15519825 34 16128361688627111118 15629462 23 18336820880266646189 1577012 14 18131084722700161848 16126227 98 9367052372556668468 16994733 274 9151176428575304646 1768 4 9943512025680500862 19841028 212 18410291424223521114 20028762 73 18341899563493551774 2026 5 18412545448889015351 21095123 293 12324238326592213447 21130935 74 18412829122424056368 21307412 95 17530976777880460218 21585483 132 18335976536940672058 21639891 77 17632011936444851208 21987483 16 17558822025522806275 22002106 203 18335696089305144458 23389318 12 18334304171876007140 23522609 53 18050045201375370412 23559900 14 18268142236200862929 23569943 247 18263927640379927498 24893989 43 18129671919579619550 25222932 49 18262525767961428742 25269216 80 13840567184195153377 3504750 166 18269282274253911665 397830 11 11600005466136206709 4046055 25 18259705622581613269 406291 66 18342740749195448754 4403749 210 11383834857998522069 44880568 143 17095520733770695693 4516262 110 18265337390987563444 474113 269 18131062701980393893 531348 171 18407761422293208345 5718773 13 18411139130455672490 5874358 3 17131253762620132735 6328613 192 8286207127799371843 9555976 147 17774177707399477600 96874 4 18411982455795555794 9689198 14 9007063478077182624 9831232 110 18260547823377263038 9953998 17 13183020727188993637 9962374 69 18334856139576959570 > 623.97 28.25 3.62 1.52 13.3 2.64 -0.3 23.12 8.93 2.47 -0.14 -3.25 -0.56 -0.61 > 1334.201 > 347.3 > 2 5 10 $$$$