443955 -OEChem-10111914183D 52 56 0 1 0 0 0 0 0999 V2000 -2.6942 1.9246 -0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 1.9576 1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -0.3845 -0.0505 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4628 -0.2383 0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 1.6700 -0.0434 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0067 0.2340 0.4800 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9162 1.7630 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -0.6810 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.2917 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 1.1500 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 2.6784 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 -1.7891 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -2.0387 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 2.0475 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -2.7385 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 1.1329 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -2.5003 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 -1.3709 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 2.6213 2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 1.7168 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -3.7827 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -1.5187 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 -3.9206 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -2.8021 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 2.4958 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 2.6652 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 0.2577 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 2.8076 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 1.2398 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.9018 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -0.6741 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.1703 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 1.7473 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 3.6968 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 2.4897 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -1.7643 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -2.2173 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 3.1101 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -3.6157 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -3.0924 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 2.6077 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 1.7787 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 3.5170 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -4.6636 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 -0.6637 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -4.9084 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 -2.9225 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 1.8318 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 3.4711 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 3.1006 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 3.3123 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6155 1.6999 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 443955 > 0.8 > 1 7 3 4 5 6 2 > 25 1 -0.43 12 0.27 13 -0.18 14 -0.29 15 0.18 16 -0.02 18 -0.15 2 -0.57 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.81 38 0.15 4 0.33 44 0.15 45 0.15 46 0.15 47 0.15 5 0.14 6 0.45 8 -0.33 9 0.27 > 5 > 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 8 13 17 18 rings 6 17 18 21 22 23 24 rings 6 3 5 6 7 9 10 rings 6 3 6 8 12 13 15 rings 6 4 5 6 8 14 16 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C63300000001 > 69.0867 > 46.097 > 10675989 125 17974840985076920445 10693767 8 17553462701486922239 10967382 1 17978793402434220515 1100329 8 18267019458001722450 11578080 2 18337665412507221340 12553582 1 17832149698750487323 12788726 201 17828201330798806421 13140716 1 18413108355200985472 13836976 161 18118400644882068301 13911987 19 17975704883030264982 14022347 108 17542234896396324266 14178342 30 18265039409474925176 14223421 5 18127412469563203984 14790565 3 17693119378560011568 15210252 30 17393608412259351445 16752209 62 18409727395890397215 16945 1 18193282024939434834 17138139 8 17984949723569071661 19591789 44 18410864235400572883 20642791 105 18335691732905006875 20691752 17 17833001807102578082 20739085 24 17110454532996199777 20775438 99 17984105332613868071 20905425 154 18197505240585783838 21285901 2 17910399716505823975 21421861 104 18190169277530426570 22149856 69 18337393739701051441 22182313 1 18129380573992036404 2334 1 18338806597917612994 23419403 2 15746878415456184410 23558518 356 18188204407080273859 23559900 14 17694234657044340740 238 59 18190740821940383133 2748010 2 18340488970961653496 3060560 45 18047183055862261703 3380486 77 16665996258728858064 350125 39 18410020939677470753 352729 6 18196098746234011691 46194498 28 17463693079159120717 463206 1 17981596075285761549 484985 159 15612239875377181484 484989 97 18409168779981139687 70251023 43 18054533531950599694 81228 2 17978243973164291961 > 513.37 6.56 5.08 1.45 2.37 1.92 -0.2 -2.56 -1.93 4.15 0.08 -0.79 -1.42 1.09 > 1133.096 > 274.9 > 2 5 10 $$$$