46791625 -OEChem-05082402303D 58 60 0 1 0 0 0 0 0999 V2000 1.4319 1.5956 0.1613 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 -2.5191 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -1.7208 -1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 0.3710 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -1.6480 0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 -3.8628 -0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 1.8281 1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 -0.2676 -1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.9488 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 -0.8304 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 3.7096 -0.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8509 2.5816 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 3.5091 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 1.2034 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 1.0164 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 2.0791 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 5.0774 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -0.2195 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 -0.0484 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -1.5148 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 -0.7154 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -3.8558 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -1.9818 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -4.8237 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 -4.1538 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -2.6865 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0804 -2.2457 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3934 0.0586 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 1.4961 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 2.6217 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 3.7154 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 3.1801 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 3.6756 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 2.7589 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 2.5823 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 4.1713 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 3.7830 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9396 0.4266 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 1.1038 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 5.2445 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 5.8773 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 5.1644 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -1.9167 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 -3.9695 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -2.6587 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -2.4467 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -4.5832 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -5.8586 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -4.7429 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3901 -3.4601 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -5.1748 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 -4.0270 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 -2.5512 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4784 -2.7334 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1572 -0.4666 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7660 2.6550 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 4.7627 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 3.6042 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 46791625 > 1.2 > 1 97 9 103 24 59 31 61 56 40 118 22 116 84 5 46 108 102 83 4 81 114 18 101 75 33 77 93 107 23 76 71 11 43 62 49 10 90 82 113 51 57 54 65 38 86 3 29 69 112 96 20 115 68 110 78 14 106 67 72 95 7 58 117 105 27 98 87 91 80 50 52 17 109 99 119 25 35 79 36 8 111 2 55 60 32 37 42 70 13 64 94 30 6 15 104 48 73 74 88 21 41 28 45 44 92 53 47 26 100 85 66 34 12 89 16 63 39 19 > 32 1 -0.08 10 -0.73 13 0.18 14 0.18 15 -0.18 16 -0.14 18 -0.09 19 0.1 2 -0.43 20 0.81 21 0.57 22 0.28 23 0.34 26 0.66 27 0.36 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.57 43 0.37 5 -0.43 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 12.8 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 22 24 25 hydrophobe 5 1 15 16 18 19 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02C9FBC900000001 > 51.3824 > 55.879 > 10050765 1 18410575089322575835 100830 39 18338234989505542001 10675989 125 18337670824144174874 11136131 41 18335974333875039664 12107183 9 18193838141848243651 13073987 5 18408606963783046499 13785724 45 17838059208804462670 14068700 686 18266745872811206590 14118638 360 18409729595209071423 14790565 3 18194404630944120844 15183329 4 18338234839365887303 15400415 2 18338517563982817668 16067689 134 17909562657207441737 16758388 162 17972032536063793121 17844677 252 18411144649420257943 19302320 297 17981620273327258089 20058555 10 18338234980799634389 20691028 202 18342179917531453441 23559900 14 18411133615364886210 4058900 60 18263085577707603082 4073 2 18336269032501932393 4144715 1 18334305270633871355 4197921 191 18411136944449408585 50677037 204 18334293201944932269 5104073 3 18186800287977149075 563151 97 18266177421236586396 6057620 51 18052530273504626119 > 611.35 18.11 7.28 0.89 16.9 1.19 -0.03 -13.13 -0.38 -7.1 1.06 0.69 -0.06 -0.55 > 1274.022 > 347.9 > 2 5 10 $$$$