53316538 -OEChem-04252409163D 70 73 0 0 0 0 0 0 0999 V2000 0.2793 0.2435 2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 2.4497 1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -1.7224 -0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 0.7475 -1.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -0.3990 0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 0.0750 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 0.1847 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 1.4786 -3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 1.7519 -3.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 1.9344 -2.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 0.8581 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 -0.8800 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -1.0175 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -2.9725 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -3.4127 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 -0.1707 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -2.3961 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -2.8217 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -1.8749 -1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -1.9683 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -0.3045 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -0.4379 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 -2.0821 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1384 -1.2482 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 0.9587 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 1.3523 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 0.6099 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 2.4601 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 0.9752 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 2.8254 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 2.0830 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 -0.8734 3.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 3.5939 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -0.6690 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 0.1590 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 1.4056 -3.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 2.3204 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 2.6507 -4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 0.9163 -4.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 2.9013 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 1.9563 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -1.6880 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -2.9034 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -3.7360 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -4.3895 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -3.5395 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -1.4280 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 -2.2772 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 -3.8212 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -2.9167 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -1.8760 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 -2.2619 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -2.6341 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 0.3368 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 0.1616 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -0.0138 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -2.8165 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0899 -1.3290 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -0.7403 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 1.0096 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 1.6767 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -0.2363 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 3.0462 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 3.6976 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -1.6280 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -1.3458 4.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -0.5593 4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 3.7240 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 3.4473 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 4.5031 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 32 1 0 0 0 0 2 31 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 42 1 0 0 0 0 4 11 2 0 0 0 0 4 16 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 5 59 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > 53316538 > 1.4 > 1 62 94 112 110 141 93 142 53 66 90 96 48 44 144 125 103 8 32 74 95 58 46 47 106 65 127 43 81 76 9 75 143 107 54 85 89 98 14 124 5 84 132 118 17 79 86 117 128 101 133 55 131 120 49 51 82 4 63 30 136 19 97 64 16 119 70 83 92 115 102 40 135 10 60 68 109 139 122 121 7 138 80 108 67 12 145 31 77 73 126 61 13 35 15 23 27 69 87 91 129 140 2 18 105 88 41 56 39 57 71 100 38 24 20 134 22 25 123 137 99 11 130 72 116 37 59 42 29 21 36 50 26 114 78 104 6 52 34 111 28 3 33 45 113 > 35 1 -0.36 10 0.14 11 0.17 12 0.1 14 0.37 16 0.31 2 -0.36 20 -0.15 21 -0.15 22 0.27 23 -0.15 24 -0.15 25 0.41 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.87 30 -0.15 31 0.08 32 0.28 33 0.28 4 -0.62 42 0.4 5 -0.9 53 0.15 54 0.15 57 0.15 58 0.15 59 0.36 6 -0.14 62 0.15 63 0.15 64 0.15 7 0.14 > 12.8 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 4 15 17 18 19 hydrophobe 6 13 16 20 21 23 24 rings 6 26 27 28 29 30 31 rings 6 4 6 11 12 13 16 rings 6 6 7 8 9 10 11 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032D8BBA00000001 > 102.077 > 60.955 > 10165383 225 18197786706877347820 10369192 42 17614274890033891060 11135926 11 18058159696172454720 11399939 17 17544214022107130835 11578080 2 18339362947128422389 12128747 34 18199192776597674085 12156800 1 16981577098111662317 12633257 1 18055635263643152021 13726171 33 18040721325407033508 14251757 17 18337947896837377246 144659 39 17975093739897681248 14840074 17 16845581915376554500 151778 21 18125161782198925688 15781502 13 17459772482365658442 15968369 153 17630592428040672560 17921350 177 18045186480607134350 19930381 70 18343299305407369062 20511986 3 16200142223146830176 20600515 1 17459475626936375851 20764821 26 18199731696113953814 21781051 124 14692278596055921839 23419403 2 18338231540719922831 23559900 14 18041292040792791471 445580 8 16200160858756927206 469060 322 17752233637458071870 6287921 2 16955907114066545929 > 652.44 8.76 3.84 3.42 0.82 0.1 0.51 3.84 -1.1 0.78 0.54 -0.3 -1.29 3.48 > 1382.682 > 364.2 > 2 5 10 $$$$