44201870 -OEChem-04232415253D 84 86 0 1 0 0 0 0 0999 V2000 -2.7825 0.1970 0.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -2.6356 -1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 1.9951 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 0.5711 1.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -0.7703 -0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 -2.4025 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 3.4729 -3.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 1.7875 1.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 1.1528 -0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 0.9263 0.9982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5236 -0.5954 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -2.1212 1.0866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8834 1.1856 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -2.6217 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 1.6299 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 1.5243 0.4195 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7828 2.3829 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -3.1576 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -0.9591 2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 0.9382 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 -1.7906 2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 -0.8384 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 2.1097 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 0.9587 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 1.5877 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8822 -2.2041 -1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -2.6879 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 -0.4313 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 1.7332 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 3.0255 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 3.1013 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1538 -0.7948 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -2.2056 -3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9497 -3.1823 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 2.2723 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 3.5646 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 -1.4388 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8396 -0.7154 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6515 3.1880 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4949 -2.7306 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -2.0069 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1235 -3.0146 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 1.3715 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -1.9225 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -0.9762 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -1.1148 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 2.2285 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 0.5380 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -2.6776 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -3.6482 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 1.4720 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 3.3790 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 2.5032 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -4.0999 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -3.3949 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -0.4834 3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 -1.9123 3.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 1.5043 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7705 1.1460 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 1.7093 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 1.1854 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0045 1.1753 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 1.0309 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 3.3278 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 3.5217 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 3.5545 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 -0.7502 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -0.1612 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9720 -0.3283 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 -3.2059 -3.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 -1.5407 -3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 -1.8845 -3.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6239 -4.2195 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2206 -3.0702 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8810 -3.0442 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1056 1.9807 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 4.2777 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 -1.2324 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9961 0.0597 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6509 3.6080 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3613 -3.5149 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7884 -2.2275 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 4.4447 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 -4.0199 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 27 2 0 0 0 0 7 31 1 0 0 0 0 7 83 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 58 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 11 19 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 21 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 27 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 21 57 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 31 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 29 63 1 0 0 0 0 30 36 2 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 39 2 0 0 0 0 35 76 1 0 0 0 0 36 39 1 0 0 0 0 36 77 1 0 0 0 0 37 40 1 0 0 0 0 37 78 1 0 0 0 0 38 41 2 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 84 1 0 0 0 0 M END > 44201870 > 1.4 > 1 99 131 59 140 82 4 118 71 102 87 120 44 91 105 81 37 13 126 115 139 135 78 141 20 111 121 145 67 24 138 117 101 38 123 88 72 98 30 124 134 63 76 8 49 95 108 19 92 32 132 73 96 144 26 45 40 54 77 60 52 74 75 36 3 133 69 89 34 12 137 25 83 116 100 94 114 62 39 55 119 10 53 58 14 28 97 66 56 93 84 113 17 47 33 64 18 109 31 11 80 90 15 57 50 122 27 9 5 106 143 42 68 86 21 107 136 112 129 103 79 142 127 128 48 130 23 35 61 46 7 110 125 51 65 22 41 2 29 6 104 85 16 43 70 > 53 1 -0.43 10 0.06 11 0.14 12 0.06 13 0.06 14 0.14 15 0.57 16 0.42 17 0.3 18 0.06 19 -0.29 2 -0.43 20 0.57 21 -0.29 22 0.66 23 -0.14 24 0.44 25 0.3 26 0.28 27 0.66 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.28 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 56 0.15 57 0.15 58 0.37 6 -0.57 63 0.15 64 0.15 7 -0.68 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 82 0.15 83 0.4 84 0.15 9 -0.66 > 13.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 donor 4 26 32 33 34 hydrophobe 6 23 29 30 35 36 39 rings 6 28 37 38 40 41 42 rings > 42 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A2778E00000001 > 99.518 > 50.748 > 10119406 146 18335424556322752699 10190206 1 18187640362179035377 12124843 1 18117259549597574695 13782708 43 17489023876535633002 14931854 50 18189317096242928007 15064986 266 18188503461331642889 15082195 135 18044092582523564556 15183329 4 17676203590109557522 15230672 131 18337389323118280754 15439362 3 17841438021243013401 19958102 18 18186801418065432290 21792965 169 18187657950144160582 23576562 1 18260824934525614341 249057 3 18261118422720497640 58902169 19 18260833687167524308 6086070 43 17989769999503727168 > 813.29 25.08 4.99 2.36 34 0.11 -1.07 -7.92 -12.19 -5.76 -1.75 -0.72 -0.57 -4.4 > 1688.66 > 459.5 > 2 5 10 $$$$