24747525 -OEChem-03282408553D 53 54 0 1 0 0 0 0 0999 V2000 0.2744 2.5155 -0.9370 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.6755 0.3732 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -1.4987 1.9183 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -2.3361 -0.0881 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 2.3398 -2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 3.8148 -0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -2.6723 0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 1.4875 -0.0507 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1845 0.1235 0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3031 0.3260 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 2.0446 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 1.5579 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -0.8515 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 1.5235 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 1.9184 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -0.5708 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 1.9510 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1982 1.4621 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -0.2062 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -2.2968 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 1.0465 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 -0.0393 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 -0.8979 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 -1.1576 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -3.2734 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 -2.3882 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 -3.2468 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.2207 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 1.8130 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 3.1358 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -0.6747 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -0.7257 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 1.9178 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 0.4329 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.5177 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 3.0105 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -1.5343 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 2.9165 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8587 1.7794 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 1.9956 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 1.3287 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 -0.3595 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4326 -0.2137 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7288 -0.6406 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -0.6902 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 -3.0402 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -4.2899 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -3.2171 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -2.6497 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 -2.6148 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 -3.0341 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -3.0650 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 -4.3081 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 24747525 > 1.2 > 3 20 9 72 60 58 29 1 30 38 14 44 49 43 61 26 69 47 18 71 21 23 42 46 39 74 55 2 13 40 27 63 19 57 11 53 65 66 70 5 54 25 36 6 73 33 64 15 62 22 35 4 48 7 28 10 56 31 51 41 45 24 68 16 37 12 8 67 52 50 17 59 32 34 > 23 1 1.45 10 -0.14 11 0.36 12 -0.01 13 0.06 16 -0.15 17 -0.15 19 -0.14 2 -0.34 20 0.45 21 -0.15 24 1.16 25 0.06 3 -0.34 37 0.15 38 0.15 4 -0.34 41 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 0.5 > 10.4 > 8 1 27 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 14 15 18 hydrophobe 3 22 23 26 hydrophobe 5 1 8 9 10 12 rings 6 10 12 16 17 19 21 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 01799E0500000003 > 37.0044 > 40.685 > 11513181 2 17560239094923397287 11578080 2 17128454534247746216 11756154 67 17908995301182909086 12422481 6 18130224861172251847 12788726 201 18129392663960594518 12839892 36 18271243820514803811 13140716 1 18411698764214592240 14117953 113 18267589009937043357 14178342 30 18128554669214300697 15420108 30 17908147581695453657 16120349 21 18268427941366983930 17349148 13 18410584993611651401 17818456 19 18127974311521025847 19591789 44 18409446968563667685 20028762 73 18272652337849537343 25147074 1 18335703892700655188 338550 245 18412550902853285983 392239 28 17704354359959900481 439807 62 18263928920860410371 465052 167 18042138586692696440 > 515.09 11.7 4.15 1.38 3.17 0.89 -0.2 5.83 3.47 2.09 -1.18 -0.06 -0.16 -2.51 > 1040.879 > 304.1 > 2 5 10 $$$$