51747598 -OEChem-04162405203D 71 73 0 1 0 0 0 0 0999 V2000 0.9179 -1.7167 2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 2.6199 0.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 1.2710 -2.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3960 -0.3105 0.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 0.7017 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 2.5156 -0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 0.9729 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4516 -0.2526 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 0.2465 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 2.1293 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 0.8843 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -1.1716 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 0.5764 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 -0.4580 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 0.8038 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 3.5605 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -1.2450 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 -2.2961 -1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 -2.5018 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 3.0279 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 -1.5827 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 -0.9721 -2.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 0.5067 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 2.0155 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -2.2836 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -3.7046 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 -0.7796 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 1.5183 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -3.4696 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 1.5479 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -3.0711 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4940 -1.0541 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 1.2438 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1925 -0.0423 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0562 0.7702 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 1.3507 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 0.5266 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 0.6962 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.4604 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 1.2344 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 0.2193 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 2.0558 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 1.8387 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 0.1764 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 4.3100 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 4.0416 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -3.0172 -2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 3.8732 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 2.5589 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 -1.7346 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -1.0195 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -0.0230 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 -1.7578 -3.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 1.1457 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 2.4742 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -2.2083 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -4.5456 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 -3.9923 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 -3.5121 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7241 -1.5764 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 2.5235 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 2.3893 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 0.8316 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 1.0559 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 -4.4871 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -3.5999 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9057 -2.0581 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1456 2.0755 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4754 1.1376 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3149 1.5704 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9976 0.3789 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 31 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 21 2 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 2 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 1 0 0 0 0 27 60 1 0 0 0 0 28 33 2 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 51747598 > 1.2 > 1 115 27 110 57 117 42 81 95 108 63 66 36 114 77 67 99 91 14 3 18 12 49 123 111 119 72 97 122 89 83 47 40 9 101 125 71 75 17 62 68 103 106 37 120 22 39 127 31 94 104 90 129 5 65 82 73 51 21 64 87 128 58 33 107 93 2 126 28 100 52 61 69 46 86 55 56 88 41 29 105 30 23 76 121 112 59 10 6 24 74 80 113 15 32 84 44 79 60 54 38 102 35 130 116 109 16 4 50 48 70 34 11 85 124 92 13 26 98 19 118 45 8 43 53 78 7 96 20 25 > 43 1 -0.28 10 0.57 11 0.57 12 -0.14 13 0.06 14 -0.15 15 0.14 16 0.3 17 -0.04 18 -0.15 19 -0.14 2 -0.57 21 -0.15 22 0.14 23 -0.14 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.36 41 0.15 42 0.37 47 0.15 5 -0.66 50 0.15 56 0.15 6 -0.73 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.5 8 -0.14 9 0.48 > 14 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 6 donor 5 1 17 25 29 31 rings 6 23 27 28 32 33 34 rings 6 8 12 14 18 19 21 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03159B0E00000001 > 88.4765 > 45.672 > 10906281 52 18189617323125597764 11093857 5 17750249143904082131 11578080 2 17896899827157084102 12597179 24 18264765627100665414 12778500 126 17417535705573360083 13692114 37 18052239980701255626 14347424 109 18273218573885229069 1577012 14 17632859738036304725 15849732 13 14490461002988609736 16114785 44 17262988660300313788 22149856 69 17677067767816018233 22956985 138 16010692933338041059 3178227 256 18113616794058758513 3411729 13 18343302603989875044 4093350 32 18060139833896253602 4340502 62 18334852857378251580 484989 97 17387158462128996315 5104073 3 18342461405187038249 57527452 28 16950842489232295290 6669772 16 18336258020517287982 > 686.84 19.01 4.02 2.05 42.27 0.76 -0.34 -7.58 6.94 -8.36 1.09 -0.76 0.86 1.72 > 1445.289 > 387.6 > 2 5 10 $$$$