53245634 -OEChem-04252409403D 64 67 0 0 0 0 0 0 0999 V2000 -3.0420 -1.7827 1.4129 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -0.5356 -2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 3.1235 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 1.4058 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3082 -1.6125 -0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 -0.8756 -0.9593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.3031 -1.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 1.7786 0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -2.3112 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.3435 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 1.0240 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -0.0713 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 2.1605 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 -3.1377 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 1.9181 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 2.0206 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 -1.1575 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -2.8068 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 1.5692 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -0.6167 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 0.7467 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 1.5997 -1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 2.3116 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -3.4981 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -1.8102 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 1.7608 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 1.4697 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 2.1816 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 1.6260 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 -3.1929 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -1.5049 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 1.6964 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 0.2789 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -2.1964 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 -0.3012 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3915 -2.2200 -1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -2.6281 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -2.5095 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 1.8925 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 3.2138 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 -3.0333 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -4.2016 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 -2.2249 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 2.6330 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 -1.2631 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0924 1.1690 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 1.3618 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 2.6486 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -4.2747 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -1.2671 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 1.1071 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.4178 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7648 2.3669 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0957 2.0676 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -3.7401 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 -0.7279 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0629 -0.3796 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6768 0.2711 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 2.0161 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4105 0.3254 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7700 -0.3520 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8193 -3.2190 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 -2.3179 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0427 -1.6379 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 29 2 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 8 59 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 44 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 27 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 25 31 2 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 34 2 0 0 0 0 30 55 1 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 53245634 > 1.2 > 1 63 58 16 95 88 53 51 22 86 71 40 112 111 25 106 28 107 67 108 48 33 113 66 105 93 109 81 56 26 98 27 61 87 50 9 29 2 82 59 72 103 20 41 96 70 38 100 30 10 75 94 101 52 85 83 42 45 44 47 55 110 69 24 43 79 84 23 21 64 3 54 39 99 60 92 91 97 46 8 4 80 15 102 17 62 78 90 65 76 35 49 74 19 68 77 5 13 37 12 7 89 32 31 73 6 18 14 36 57 104 34 11 > 48 1 -0.11 10 0.12 11 0.09 12 0.69 13 0.44 14 0.14 15 0.54 16 -0.14 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 0.3 34 0.11 35 0.28 36 0.28 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 59 0.37 6 -0.48 7 -0.42 8 -0.73 9 0.3 > 11 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 6 10 11 17 19 20 21 rings 6 16 22 23 26 27 28 rings 6 18 24 25 30 31 34 rings 6 6 7 10 11 12 15 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032C76C200000001 > 88.9408 > 50.772 > 11513181 2 18200040513127251751 12156800 1 17546953863080154122 12422481 6 18186814572922097216 12596602 18 17775006735230237017 12633257 1 18335421266725794456 12645989 146 17978519628303035086 12838863 1 18261382347638060211 13140716 1 18261681449724522952 13165054 235 18339907269777286767 1361 2 18336834108606492795 13692114 37 18271523186647151022 13811026 1 18334293189059529683 13947947 19 18260840318881352542 14394314 77 18342179921757718961 16067690 210 16485866687328201089 20028762 73 18341614793432685919 20715895 44 18410295834727919506 20764821 26 18336556001132061924 21033648 29 17988062501364825954 21197605 99 18412263960362179854 21304304 249 18041563542696730466 392239 28 18341900649381306224 4340502 62 18341897355141480704 508706 21 17314244271486583517 513532 50 18058179336598820934 6004065 56 18410292553631465281 6036956 94 17109323135036099493 6371009 1 18408604777370009603 > 708.39 15.93 4.13 1.83 17.93 1.81 -0.26 0.51 2.23 0.05 -0.28 0.35 -0.14 -1.09 > 1508.397 > 401.7 > 2 5 10 $$$$