5288649 -OEChem-03292405263D 60 61 0 1 0 0 0 0 0999 V2000 0.3166 0.1953 2.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 3.1997 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 -3.2966 -1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3097 0.3046 -1.5729 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 1.0010 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 1.1480 0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -2.1085 0.9119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -1.2581 0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5286 2.5325 0.8813 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8311 -1.8557 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 3.2919 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 0.0863 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -3.0786 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -3.7903 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 3.1865 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -1.2779 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -3.0663 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 2.6783 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -1.6478 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -3.0563 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 -0.1526 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -1.8831 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 3.0975 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 1.7084 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7577 0.3814 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -1.3491 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 2.5311 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.1418 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 -0.2167 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 1.5531 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -1.1240 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 2.5724 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -1.7196 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -2.9440 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 4.3383 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 3.3323 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 0.9582 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -2.0181 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -3.6410 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 -4.8015 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 -3.9169 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 4.2202 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 2.6387 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -1.2021 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 -1.6365 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -1.0043 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -4.0695 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 -2.4523 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -2.6306 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 0.3118 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 -2.7634 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 3.8563 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 1.3811 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 3.6124 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 1.2624 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 -1.8241 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8362 2.8595 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 0.3794 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -0.2338 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 1.3983 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 54 1 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 4 59 1 0 0 0 0 5 30 1 0 0 0 0 5 60 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 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 21 2 0 0 0 0 16 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 30 2 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 M END > 5288649 > 1 > 1 18 49 86 130 16 64 91 132 110 99 88 89 120 28 105 113 81 111 136 8 140 26 47 48 82 50 75 124 52 35 97 68 70 13 118 112 65 71 79 121 87 76 45 96 80 2 58 46 55 54 128 94 90 129 42 78 66 17 85 137 139 73 11 101 14 104 109 98 93 134 29 72 119 56 39 123 116 131 126 38 36 102 60 51 74 62 3 19 127 61 114 12 83 31 43 84 100 24 15 138 122 53 34 77 7 69 57 44 59 125 106 115 103 25 30 32 6 27 135 92 22 41 63 107 117 67 9 108 133 21 141 10 40 95 37 33 4 23 20 5 > 40 1 -0.57 10 0.14 11 0.14 12 0.57 14 0.06 15 0.28 16 -0.14 17 0.57 18 -0.14 2 -0.68 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.08 37 0.37 38 0.37 4 -0.53 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.73 60 0.45 7 -0.73 8 0.36 9 0.3 > 12 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 3 13 19 20 hydrophobe 6 16 21 22 25 26 29 rings 6 18 23 24 27 28 30 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 16 > 0050B2C900000001 > 65.7424 > 55.825 > 10675989 125 18338233876829392112 10816530 90 18043235856875337253 1100329 8 17905052456252527057 11513181 2 18129390310783344974 12035759 4 18411985784220968041 12156800 1 16737168836385581694 12422481 6 17824793815789577248 14251757 17 17676755479604027798 14725015 67 17041759262944332426 20764821 26 18192442861787189670 23559900 14 18194971966054565184 266924 87 18409172112137315508 3027735 51 18339372927999532400 3298306 158 18192152813470674367 354706 35 17474669932454813572 4066623 53 18190159219149769981 45266715 3 17769068470439254277 463206 1 18340211898468813414 513532 50 17701522129533636097 532947 4 18338239366013503778 59755656 215 18334574659129304660 6669772 16 17625528365214056073 7399639 24 15891939570474902793 7471813 234 18339637828729193790 9925002 15 17979080375084867585 > 578.08 10.32 5.4 1.51 7.57 0.65 -0.02 0.76 -4.8 -5.09 0.21 0.3 0.08 -0.94 > 1199.336 > 328.3 > 2 5 10 $$$$