32778593 -OEChem-04162403283D 47 49 0 1 0 0 0 0 0999 V2000 -6.0615 2.0384 -1.2575 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -1.4148 0.1659 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 2.1532 -0.9983 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 1.1790 1.6153 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 -2.3623 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 -1.4294 1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 -0.0509 2.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -1.4979 1.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 0.9076 0.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -1.3373 0.4782 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0099 -2.5901 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -0.1077 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -2.5242 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 0.2137 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 2.1614 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -1.9858 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -3.0020 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.3285 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.3823 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 2.1040 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -1.9252 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -2.9413 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -2.4030 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 2.6119 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.6656 -2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 2.7803 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 2.0122 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 1.9819 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 2.0519 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.2014 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 -3.4772 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -2.7599 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -1.4191 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 0.7736 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 2.9329 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 2.4206 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -1.6166 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -3.4212 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -0.4676 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 -1.5070 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 -3.3123 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 -2.3548 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 3.4796 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 1.7972 -3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 3.7795 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 1.9668 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 1.9112 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 20 27 2 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 M END > 32778593 > 1.4 > 1 23 106 17 84 98 94 59 97 109 40 5 20 87 113 28 43 46 76 42 82 30 29 65 37 48 95 104 57 112 6 70 69 91 31 56 18 55 73 80 99 105 44 27 71 83 111 3 33 79 110 67 12 107 115 92 2 47 88 102 77 114 54 36 74 14 41 116 101 108 100 49 35 39 4 75 60 9 64 81 16 51 58 53 38 19 22 25 11 78 8 34 7 26 52 93 63 21 103 89 45 96 85 24 72 50 10 62 32 13 68 15 86 61 90 66 > 42 1 -0.06 10 0.42 11 0.14 12 0.57 13 -0.14 14 -0.01 15 0.48 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 1.45 20 -0.14 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 0.1 3 -0.08 33 0.42 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.91 9 -0.73 > 9 > 9 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 3 20 27 28 29 rings 6 13 16 17 21 22 23 rings 6 14 18 19 24 25 26 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 01F4296100000001 > 38.6361 > 45.689 > 11578080 2 17774429598672588752 12553582 1 17980209899843978842 12788726 201 18123195863687257781 13583140 156 17313957285935009513 14251757 5 18268997668752047951 14289585 56 17753331958978844189 144659 39 17846212276412545348 17492 54 18194668278012368895 17980427 23 18335968836459052298 20715895 44 18335130956346799455 20764821 26 18343579651013188537 22907989 373 18343864437852685559 23557571 272 18130790118034190200 23558518 356 18188214298843819282 23559900 14 18272377430098744382 249057 3 18336827468460621294 3052486 1 18337943584458246585 338550 245 18334295370380403708 340366 18 18265057942311373014 460360 51 18260545653685419105 469060 322 17606418785042161713 6036956 94 17178568161387989677 6287921 2 17550964593867080801 7164475 11 18339923813679716174 > 575.6 10.57 4.48 1.9 2.43 1.3 -0.33 -5.21 -2.55 2.55 -1.16 -0.35 -0.33 -1.72 > 1185.563 > 333.8 > 2 5 10 $$$$