50919365 -OEChem-05241301433D 64 67 0 1 0 0 0 0 0999 V2000 -5.2247 1.4995 -1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9771 0.1102 -1.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -2.2798 -1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 3.3576 -1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 0.3708 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -0.4556 -0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -0.3298 -0.7675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 0.5468 -0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 -0.7222 -1.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 -1.7977 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 -1.3406 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 -0.8801 -0.8179 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4490 -2.3456 2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 0.0031 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 0.7043 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -0.6401 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 0.2718 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -1.2029 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 -0.4919 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -1.2024 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 1.8305 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -1.5951 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 0.4875 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 -1.6713 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 3.1234 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 1.6231 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.6039 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 0.3264 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 4.2088 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 2.7085 2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 -2.7674 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -3.6890 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 4.0014 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -3.7704 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 4.7146 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -0.1026 3.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 -2.7674 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3713 -2.0017 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -1.1956 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 -1.4677 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1937 -1.9933 3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 0.8157 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6492 0.2710 3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7642 -0.0294 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -3.3087 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 -2.5149 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 0.4182 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -2.1088 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 1.3483 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -2.5729 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 1.0580 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 5.2409 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 2.5549 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 2.2121 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 -2.8544 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -4.4627 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 4.8457 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 -4.6125 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 4.7144 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 5.1462 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 5.3189 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -1.1117 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -0.1470 2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 0.5390 3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 54 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 35 1 0 0 0 0 5 26 1 0 0 0 0 5 36 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 47 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 24 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 45 1 0 0 0 0 13 46 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 21 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 31 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 32 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 33 2 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 50919365 > 1 > 1 31 13 55 36 5 21 52 38 25 47 24 23 70 11 28 60 62 69 43 12 3 63 42 68 29 57 72 7 32 16 2 35 46 67 59 4 33 34 50 17 51 56 18 22 66 39 58 27 14 44 6 54 8 45 65 64 26 61 10 71 53 30 15 37 49 20 41 48 19 40 9 > 43 1 -0.65 12 0.36 15 0.13 16 0.14 17 0.66 18 0.72 19 -0.02 2 -0.57 20 -0.3 21 0.05 23 -0.15 24 0.31 25 0.08 26 0.08 27 -0.15 28 0.16 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.73 7 0.33 8 -0.57 9 -0.62 > 10 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 9 acceptor 3 1 2 17 anion 3 11 13 14 hydrophobe 3 7 8 15 cation 5 7 8 15 16 20 rings 6 21 25 26 29 30 33 rings 6 22 24 27 31 32 34 rings 6 9 19 22 23 24 28 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0308F7C500000001 > 131.2771 > 71.141 > 11421498 54 18271516585556261886 12166972 35 18040726861735018743 12788726 201 18193832863549701486 13009979 54 18122066674795952142 133893 2 17463172022131249932 13583140 156 18341327813104434527 14068700 675 17895484729885863553 14950920 106 18190155942395814643 15439362 3 17902516983093464316 19319366 153 18341889659277842854 20642791 105 17907874142786871110 22223350 30 17903090159057750928 23559900 14 18060137627042654191 244849 19 18200311018398181699 24941158 1 18054482752182267555 3411729 13 17386870317584247178 376196 1 16883864496732475496 4058900 60 17903360303921232048 4073 2 17346307207289863391 42626532 9 18059565910960962953 5081480 168 18262499421661091173 513532 50 18201168662778779891 5895379 119 14419228025111687843 6086070 43 18187659028497274695 79837 15 17110441347240742232 > 691.59 13.36 5.26 2.37 21.72 4.57 -1.52 -10.19 0.01 -5.9 -1.13 1.21 0.24 1.95 > 1506.706 > 376 > 2 5 10 $$$$