53495081 -OEChem-04232419083D 64 67 0 1 0 0 0 0 0999 V2000 -6.0991 -4.2520 -0.5844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 -2.5540 -2.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 -3.2189 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 -2.5442 1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 3.3839 0.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 0.7215 -1.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -0.8849 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -0.1149 0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 0.4721 -0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 0.0815 1.7678 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -0.4380 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9032 0.6663 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 -1.4964 -0.1449 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9358 0.0181 2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 1.7064 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 0.8115 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.7242 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -2.5170 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -1.4692 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -0.0800 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -1.1086 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 2.0167 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -1.0809 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 0.9930 1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 -0.9587 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 3.2661 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 1.9287 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -2.1804 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 1.0260 2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 4.4277 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 3.0903 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 -1.9531 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -3.1605 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 4.3397 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -3.0464 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 4.7056 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 0.1272 -3.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9508 -0.9463 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 0.0581 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 1.2008 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 -2.0956 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 -0.5965 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 0.7840 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 -0.6124 2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0019 1.2446 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 2.1977 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 2.4800 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -0.0249 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -1.9672 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 1.7800 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -2.3010 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 1.8381 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 5.4329 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 3.0300 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4106 -1.8733 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 -3.2065 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -4.0000 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 5.2434 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 5.2355 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 5.2668 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 4.6104 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 0.7691 -3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -0.0615 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 -0.8281 -3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 56 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 36 1 0 0 0 0 6 27 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 25 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 33 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 34 2 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 32 35 2 0 0 0 0 32 55 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > 53495081 > 1 > 1 35 39 3 10 58 4 48 34 30 25 72 2 31 37 64 63 36 13 47 69 71 21 57 67 19 66 46 29 54 42 23 43 65 22 32 41 60 5 11 52 7 28 8 62 24 38 70 27 26 56 53 6 18 40 68 49 50 17 61 9 20 12 44 33 51 45 55 15 16 14 59 > 43 1 -0.18 10 -0.62 13 0.36 16 0.13 17 0.14 18 0.66 19 0.72 2 -0.65 20 -0.02 21 -0.3 22 0.05 24 -0.15 25 0.31 26 0.08 27 0.08 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.28 37 0.28 4 -0.57 48 0.37 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 57 0.15 58 0.15 6 -0.36 7 -0.73 8 0.33 9 -0.57 > 10 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 12 14 15 hydrophobe 3 2 3 18 anion 3 8 9 16 cation 5 8 9 16 17 21 rings 6 10 20 23 24 25 29 rings 6 22 26 27 30 31 34 rings 6 23 25 28 32 33 35 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0330452900000001 > 131.4758 > 71.141 > 10462674 369 17024326307794833675 11069576 57 17766552835491247183 11331351 85 18341906199201595985 12633046 712 17702941427431071690 12788726 201 18041844987150137267 13009979 54 18271258222088988267 13782708 43 18339927001121177290 13911987 19 16515985734013384507 14068700 675 17967529107823690358 15131766 46 17489297638342093552 15361156 5 18189641392059339166 17980427 23 17918004862769116601 23559900 14 18130783503911402347 24771293 8 18340772662621504696 3380486 145 18261398823781213817 376196 1 16524681479741363965 4409770 3 18046349635097641693 497634 4 18130234774135683834 5080951 261 18057306323897361798 5171179 24 18336818801570584873 57527295 17 16951660620367294507 > 714.04 14.4 5.85 2.12 17.92 4.58 -0.62 -14.68 3 -2.8 -2.38 -0.37 0.57 2.21 > 1544.683 > 392.3 > 2 5 10 $$$$