70030521 -OEChem-04242419473D 75 79 0 1 0 0 0 0 0999 V2000 3.9096 -0.2566 -4.4434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 -0.1133 -0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 0.4255 -2.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4418 2.6689 1.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1335 -1.2896 2.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -1.6709 1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -1.2072 1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -4.5256 1.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 0.8210 -0.8764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 2.5060 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 0.2903 0.8714 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1868 1.3303 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0683 -0.2912 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2752 -0.7633 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 0.3310 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 3.2308 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 1.2513 -0.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0369 3.6334 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 1.3382 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -0.3852 -0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0940 0.8202 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 2.1879 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 1.8057 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 0.4172 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 2.3501 1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 2.4239 2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 4.4751 2.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -0.8037 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -1.8935 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 2.5049 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -0.1952 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 -2.4950 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 1.8698 -2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 -2.6814 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 0.5251 -3.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -3.8797 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -4.0670 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -4.6681 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 -2.4008 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -3.6195 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 0.7982 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7415 2.2183 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 1.6589 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6590 -1.1267 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 0.4807 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6873 -1.6503 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9663 -1.0642 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 -0.0507 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 1.1857 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.5891 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 4.2935 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 4.2746 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 2.3815 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 0.7465 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.0628 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5952 2.8412 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 2.1645 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 1.3602 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 2.9979 3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 2.1762 3.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 1.4767 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 4.2012 3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 5.1310 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 5.0559 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 3.5682 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -1.2516 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -2.2391 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 2.4446 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6603 -2.0066 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -4.6781 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 -5.7469 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -2.6786 3.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -1.7306 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 -3.3443 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -4.1501 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 69 1 0 0 0 0 6 32 1 0 0 0 0 6 39 1 0 0 0 0 7 28 2 0 0 0 0 8 36 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 55 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 32 2 0 0 0 0 29 34 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 31 35 2 0 0 0 0 31 66 1 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 68 1 0 0 0 0 34 37 2 0 0 0 0 34 67 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 M END > 70030521 > 1.2 > 1 132 98 39 138 102 65 137 61 45 21 126 37 139 115 58 32 108 18 122 96 41 119 34 43 131 103 135 134 70 111 109 128 125 5 107 35 75 88 113 47 67 104 80 77 114 124 68 130 81 31 83 38 87 117 74 97 10 94 27 127 23 99 106 15 51 93 30 123 136 44 116 85 40 133 105 73 112 54 57 24 140 20 60 62 56 12 69 141 86 90 110 71 55 120 121 82 100 49 53 9 33 118 28 91 16 66 7 42 6 92 25 78 14 29 52 84 22 129 48 50 89 11 101 19 79 72 63 95 8 36 59 13 46 64 17 26 76 3 4 2 > 41 1 -0.18 10 -0.48 11 0.06 12 0.3 15 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.18 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.65 6 -0.36 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.57 70 0.15 71 0.15 8 -0.36 9 -0.66 > 9.8 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 7 28 anion 4 16 25 26 27 hydrophobe 6 23 24 30 31 33 35 rings 6 29 32 34 36 37 38 rings 6 6 8 32 36 39 40 rings 6 9 11 12 13 14 15 rings 7 2 10 17 20 22 23 24 rings > 40 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 042C94B900000001 > 131.7586 > 71.165 > 10074138 170 17405118103968234745 10169797 241 18342750623730639019 10305334 12 17911213312735770448 11488393 25 18187093831948974651 11763715 3 17839752465321816482 12422481 6 17823118176921375513 131258 43 18052273799754488062 13165054 342 17902792204528876040 133893 2 16884459397226602526 14004853 49 17899695953529679128 14028597 1 17846774135096725392 14955137 171 18268144262823981078 15001296 14 17346328132797433893 15927050 60 18053928817834814762 19319366 153 18337678610640373271 19611394 137 18262791853247678442 20775438 99 17631168761185645631 21716022 299 17975158473265173270 21796203 349 18198640855819894427 23559900 14 17749665191385924423 376196 1 17343211128601360248 44280117 145 17119747081584890502 44802255 64 16448746278028496022 57527452 28 18186804652581481262 6669772 16 18270673307440628116 6673363 416 17983300319116949262 6679774 75 17968931015921141242 9896288 288 16826424325881897864 > 774 12.88 5.9 3.4 30.95 3.8 -2.17 0.14 1.45 -10.34 4.11 -4.33 -0.91 0.17 > 1658.962 > 426 > 2 5 10 $$$$