46931028 -OEChem-04252406203D 49 52 0 1 0 0 0 0 0999 V2000 1.3183 1.1293 1.3459 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 0.3197 1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 2.1665 2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 1.6184 -1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 1.7850 -0.1214 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.1576 0.9060 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -1.4085 -0.1837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 2.5638 -0.1025 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2570 3.7843 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 2.5163 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 3.3578 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.6479 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 0.0301 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -1.1217 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 0.3585 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1785 -0.0611 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 -1.9610 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 -0.4725 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -1.6307 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 -0.7275 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -3.1207 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -0.3449 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -2.5374 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -3.4188 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -1.6779 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 -0.4440 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 -1.2953 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 -1.9617 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 2.8885 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 4.1190 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 4.6226 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 1.8244 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 3.1625 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 2.7508 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 4.2087 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 1.0630 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 1.2571 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 -0.2206 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -2.2743 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -3.7981 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 0.1240 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -2.7174 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -4.3110 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 -2.2071 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -0.7422 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 0.6187 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -0.9994 3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0301 -1.5176 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 -2.7018 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 36 1 0 0 0 0 7 14 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 46931028 > 0.8 > 1 88 96 130 40 120 102 13 135 141 60 37 21 93 144 14 32 15 116 56 33 139 26 41 106 67 75 89 59 18 101 78 48 134 125 131 77 62 109 97 121 133 111 82 23 5 83 65 124 8 31 104 128 95 85 44 61 76 72 137 142 91 115 108 79 123 16 24 99 140 11 87 45 25 39 98 55 43 129 80 107 103 114 132 38 66 119 53 6 147 86 100 68 148 51 17 52 126 22 127 143 35 58 84 63 34 10 30 105 27 57 118 145 73 19 28 54 2 117 47 49 36 70 46 122 69 64 7 138 4 9 92 90 29 94 112 113 136 71 110 50 81 42 74 146 12 3 20 > 36 1 1.45 10 0.36 12 0.57 13 -0.01 14 0.31 15 -0.15 16 0.12 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 3 -0.65 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.42 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 13 14 15 17 18 19 rings 6 16 20 22 25 27 28 rings 6 7 14 17 21 23 24 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 02CC1C5400000001 > 74.4279 > 45.725 > 10064457 181 17844804991380556906 10076449 9 18131077026804166390 11477941 20 17539172422096532718 11488393 25 17897180210758933472 11828532 37 17096939177502642363 12035758 1 17987210366715378514 12363563 72 18114184133537126563 12422481 6 17975105928867635592 12553582 1 18264509354644070151 12596602 18 16415192420847269899 133893 2 17388006245881620741 13402501 40 18410851057898037883 13544653 18 18343303630407547474 13583140 156 17060328600849805609 14863182 85 18195805391182561776 17138139 8 16835991133546780495 17357779 13 18336536153734674663 17492 54 18041858323366320420 1813 80 18263380143438625049 19315092 285 17273680130990386375 20600515 1 17458637695896399831 20645477 70 17898283051439784845 20739085 24 18339642359908764636 20775530 9 18197506120801274671 21315764 371 17556857254595198123 221490 88 17983577404014097406 23557571 272 18116430345456220660 23559900 14 17458899470264513469 3737641 26 17988089868126808894 4280585 95 18040987428230898296 437795 70 18191563300083505805 44802255 64 15220382994109803508 46194498 28 18042680775312136175 463206 1 18056752346626162623 469060 322 18337682914413991246 5309563 4 18410289224867839095 6287921 2 18271813470522501727 6669772 16 17757289436947296876 > 547.53 9.28 4.27 1.93 5.66 1.62 -0.66 -7.54 -1.39 -2.03 2.61 0.84 0.49 1.15 > 1185.865 > 300 > 2 5 10 $$$$