24763642 -OEChem-03292409343D 51 53 0 1 0 0 0 0 0999 V2000 2.7895 0.6426 -1.4972 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 0.1566 1.4558 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 0.3286 -0.7030 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 1.7466 0.5583 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -0.5533 -2.7119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 -0.4053 -0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 0.8777 0.1262 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8072 -1.2896 -1.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -2.3260 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -3.5380 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 -3.6957 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 -1.4308 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 1.7030 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 3.1456 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.3562 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 1.0343 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 1.1784 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 3.7613 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 3.3132 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 3.8968 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -0.9581 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 -1.1207 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -0.2980 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 -2.0984 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 -0.4535 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3442 -2.2536 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 -1.4312 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 0.4238 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 -1.7955 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -3.7546 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -3.8148 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 -4.0814 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -4.0142 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 -1.0022 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -2.0121 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 1.3893 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 0.4285 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 2.1160 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 1.1768 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 4.8260 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 3.2877 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 3.7050 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 4.3100 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 2.5852 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 3.2408 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 4.9783 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 3.7631 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 3.6164 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 -2.7596 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -3.0165 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -1.5683 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 15 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 24763642 > 0.8 > 1 57 34 55 41 44 4 63 28 64 56 71 74 37 25 7 36 15 19 67 45 60 22 72 42 49 23 13 12 35 61 51 52 73 24 43 69 30 3 70 6 50 33 32 20 27 5 53 11 68 38 2 62 26 16 47 54 46 17 59 18 58 66 29 65 48 40 39 8 31 14 9 21 10 > 34 1 -0.19 10 -0.2 11 -0.2 12 0.46 13 -0.04 14 0.14 15 0.49 16 -0.14 17 0.37 2 -0.34 21 0.69 22 0.09 23 0.19 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 1.16 29 0.1 3 -0.34 30 0.1 31 0.1 32 0.1 33 0.1 36 0.15 4 -0.34 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.42 7 -0.47 8 -0.66 9 -0.19 > 6.6 > 5 1 5 acceptor 1 8 donor 4 14 18 19 20 hydrophobe 5 6 7 13 15 16 rings 6 22 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0179DCFA00000001 > 95.6662 > 25.372 > 10366900 7 18130210593580479419 10670039 82 18340216258488626868 10906281 52 18201162062300301341 1100329 8 17832989725449654127 11552529 35 18334565824397797106 11578080 2 16915687825025813747 12107183 9 17686326578337917026 12156800 1 15262616175702496721 12160290 23 18199201585791558157 12553582 1 18266202663282300007 12596602 18 18041834125589003040 12633257 1 17830442895968727962 12655364 131 17253098140686160066 12788726 201 18190479330992833246 12930653 34 18411698747019204102 13140716 1 18269844262714751065 13965767 371 17322965442788680685 14081887 123 18410014334065567115 14178342 30 18334019349996692223 14341114 328 18334579040312061128 14565420 104 17479750321333284937 14787075 74 17972040502806464934 14950920 106 18189313728962071442 17349148 13 17095527335124710242 18603816 31 12469178251668602600 19315092 285 17097462467083662186 20681651 13 17677312927620232322 20715895 44 17256800101552584669 21344244 78 17413341249350376987 21756936 100 18271511066792337838 21796203 349 17686656788366986427 22956985 138 17326328226383104099 23557571 272 18272661108114174789 3117164 225 17976809901144172682 3633792 109 17826491307250596095 392239 28 18263645232920130994 469060 322 18338811098937429128 5104073 3 18411975841535351426 7097593 13 17757262691716088338 81228 2 18127712452181545677 9981440 41 17700956774319498559 > 526.32 10.25 4.81 1.54 9.9 1.66 -0.37 -1.53 3.21 -7.69 1.57 0.71 -0.1 -0.32 > 1123.564 > 296.6 > 2 5 10 $$$$