54636052 -OEChem-05042419523D 76 78 0 1 0 0 0 0 0999 V2000 3.1962 -4.7962 0.0378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 0.9431 0.6205 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -1.3936 -2.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 1.6649 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 0.1747 2.7769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 1.6102 -2.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 1.3510 1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 0.9025 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 1.1767 0.7285 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -0.4212 -1.8976 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -0.9638 1.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 1.8785 -0.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 0.9234 -1.7719 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9285 -0.5474 -1.8358 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3955 1.1593 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 2.4452 1.0799 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6471 -0.7594 -2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 1.3799 -3.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 2.2666 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 0.1339 1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 3.2105 2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 0.8351 -2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -1.3878 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 1.3116 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 1.7265 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 -2.1066 2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 -2.7221 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 1.3732 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 2.1585 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 1.8194 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -2.7344 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -3.1212 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 2.2036 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -0.6745 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 -1.5319 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.0918 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -2.8064 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 -2.3663 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 -3.2237 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 1.5718 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 -0.8538 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2192 0.4443 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 2.1403 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 3.0719 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -1.7924 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.1504 -3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 2.4438 -3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 1.2473 -3.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 0.8247 -3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 3.2614 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 1.6433 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 2.6827 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 3.3519 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 4.1994 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 -1.0649 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -1.2799 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -1.2323 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 -2.4008 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -1.7622 3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2111 -3.3983 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4292 -2.8437 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 -3.0126 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 1.0638 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 2.4719 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 -3.5815 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9234 -2.0031 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2442 -3.0934 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 -3.9452 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 -2.6607 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 -3.5532 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 2.5798 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 1.9539 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -1.2235 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -0.4467 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 -3.4633 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -2.6780 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 11 55 1 0 0 0 0 12 30 1 0 0 0 0 12 72 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 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 33 2 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 M END > 54636052 > 1 > 1 122 106 41 145 87 123 113 21 119 62 115 136 55 111 75 32 142 22 6 151 134 118 102 141 31 103 128 39 107 33 15 91 76 112 78 84 30 129 24 48 49 139 105 88 93 120 42 150 121 143 25 144 130 44 146 12 27 108 96 154 148 132 64 127 94 138 36 11 71 95 73 35 70 18 131 26 114 29 65 155 137 109 59 16 17 77 99 38 110 47 81 58 153 50 104 40 126 124 125 149 133 61 14 13 54 68 140 82 28 85 101 100 135 45 79 37 67 34 63 74 66 5 89 53 80 3 60 8 56 83 90 92 46 9 147 4 20 97 86 57 116 23 2 98 51 117 72 43 69 19 10 7 152 52 > 43 1 -0.18 10 -0.66 11 -0.73 12 -0.76 14 0.28 15 0.3 16 0.3 17 0.3 19 0.28 2 1.45 20 0.69 22 0.54 23 0.3 24 0.09 25 0.08 26 0.3 27 0.28 28 -0.15 29 -0.15 3 -0.56 30 0.2 33 -0.15 34 -0.01 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.36 5 -0.57 55 0.37 6 -0.57 63 0.15 64 0.15 7 -0.65 71 0.15 72 0.42 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.65 9 -0.66 > 8.8 > 11 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 26 31 32 hydrophobe 6 24 25 28 29 30 33 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0341AE1400000001 > 110.1499 > 55.843 > 11135609 12 17822293534948466055 11136257 43 17682415985288814579 12128747 34 18409450254466973801 12422481 6 17274553030857144406 12633257 1 16630531768999977313 131258 38 17404032903831124671 13583140 156 18410291427917621185 1361 87 17899418588968987918 13627167 48 9150593769407774498 15347590 135 17340383218932535696 16067690 210 15841549652600993890 19438510 23 12103305780169221115 3459 110 18261115188008756451 3886686 26 17978245863160775491 460360 51 18412263900295564916 469060 322 17559963280823578479 508706 21 16588314881774025043 > 753.18 14.35 4.5 3.01 8.41 3.9 1.08 5.26 -4.94 0.72 -1.62 -4.88 -0.14 1.12 > 1542.018 > 437.6 > 2 5 10 $$$$