10470544 -OEChem-04192414043D 54 54 0 0 0 0 0 0 0999 V2000 3.8934 -0.2910 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 0.4962 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8784 1.1361 -1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3500 -0.0661 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 0.3336 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 1.1676 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7582 0.8256 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -0.8959 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -0.4983 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 -1.7279 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5815 2.1145 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2115 -0.0161 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -1.3452 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -1.2348 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -1.1015 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.8808 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -0.7474 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -0.6371 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 0.4264 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 1.3122 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 1.2761 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7700 0.3540 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 -0.6928 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 -0.6693 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 0.9777 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 0.9186 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0513 1.7722 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 1.7909 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1942 -1.5524 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -1.4676 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9537 0.2540 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 0.1795 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 0.0599 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.3047 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -2.4025 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2967 2.7148 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6500 1.8903 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4346 2.7259 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7518 -1.0089 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2967 -0.1654 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9556 0.4686 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -1.4264 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 -1.1824 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -0.8324 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -0.5579 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 -0.2992 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 1.0735 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 2.0008 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 1.8877 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3884 1.9848 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0743 1.8579 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0992 -0.3431 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3985 -0.2356 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5516 0.5178 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 10470544 > 1.2 > 2 41 15 63 27 73 71 12 28 67 89 43 50 36 21 56 61 52 74 35 25 84 45 57 79 65 44 3 68 13 51 47 8 24 64 38 9 88 23 82 55 54 16 59 72 31 78 17 81 46 11 85 76 30 77 26 91 32 18 33 58 19 62 66 60 29 80 87 53 42 37 75 14 10 4 34 90 6 86 70 22 39 20 7 48 40 1 49 69 83 5 > 19 1 -0.36 10 0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 3 -0.68 42 0.15 43 0.15 44 0.15 45 0.15 54 0.4 > 13 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 3 7 11 12 hydrophobe 6 13 14 15 16 17 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009FC49000000002 > 41.3872 > 30.45 > 10 15 17022899051543810091 10162869 55 17095239251301171919 106641 1 14345794959418017244 10674148 151 10159700197052516295 11409948 35 18337110043973034606 11409948 41 15338850707726037068 11463208 3 11167639016791616893 12498461 61 11963398466401824697 12643181 29 10879985874815249869 13540713 4 15721335562126784519 13540713 5 15576427845147343811 13668630 136 11239991262258347377 13685833 64 10881399824844813859 14251764 18 14273455885607556834 14251764 46 18410293613981348575 14344974 52 17632289129063892105 14428016 248 18040437706587013725 14428016 86 18341897381032298459 15461852 350 18201154455723588951 155225 1 18408885123282374849 15690457 1 9511458926897571865 15706992 2 18041007244940983104 1754911 235 17775281664940629917 18335252 114 17418374714328212064 20105231 36 13758067537962655925 2026 5 10663559092166713740 20505436 4 18335976523865937275 21095123 293 18040718073599702076 21344244 246 13686034076755581900 21585482 111 18264769866413884397 21792934 111 17774998008906406680 21792961 116 16415204489869109527 22224240 67 16660642964426129987 232437 2 9943807789823488044 23524908 199 17632583713098318788 23559900 14 15482102912734851210 246663 6 9727633917046330929 24771293 8 18408886214436281037 3004659 81 12175614080323000619 3178227 256 14273455885992477314 33532 11 8358259250771768297 5758199 1 17676486155053140475 57828716 8 13110969692094187300 59682541 35 12973603357169227540 636775 8 15626216958544104661 6438161 24 9655575218906538961 9953998 17 16081371877840150707 > 435.14 33.92 1.63 1.1 12.24 0.23 0 25.41 7.68 0.9 -0.07 -1 -0.14 -0.51 > 845.938 > 264.2 > 2 5 10 $$$$