49786562 -OEChem-04192405463D 47 50 0 1 0 0 0 0 0999 V2000 -7.6023 -3.1983 -0.4502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 3.2310 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 1.8989 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -4.1365 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 4.3010 -0.8403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 0.3213 0.7026 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -2.4974 -0.9978 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 1.1138 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 2.0479 0.5953 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8940 2.0698 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 3.2394 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 1.9429 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 1.4274 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 0.7388 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 3.0169 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 4.1569 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -0.2976 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 0.6128 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -1.4601 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 -0.5191 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 -0.5498 2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -1.5861 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -1.5947 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 -0.2724 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -2.4230 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 -1.1010 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2588 -2.1763 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -3.7287 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -4.5779 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.7079 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 0.2919 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 2.3701 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 2.9823 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 5.0095 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -0.2020 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 0.0734 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.4108 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -0.6469 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 -2.4540 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -2.3293 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 -1.7981 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 0.5390 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6652 -3.2572 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5921 -0.8978 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -4.0460 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 -4.8025 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -5.5161 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 28 2 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 36 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 49786562 > 0.8 > 1 5 92 74 46 73 28 111 56 76 48 82 50 81 99 114 84 29 49 17 117 86 67 97 60 95 10 70 87 100 57 89 112 52 71 101 75 93 113 118 119 18 96 72 33 66 51 115 16 15 78 121 64 103 91 63 30 94 88 14 59 47 4 79 53 13 105 22 110 58 54 109 62 39 31 3 20 26 9 69 11 55 68 61 6 116 104 41 7 83 98 77 8 90 45 106 85 65 12 43 24 27 80 38 2 120 21 107 44 108 32 19 34 42 102 40 23 35 25 36 37 > 39 1 -0.18 10 -0.14 11 0.39 13 0.57 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 0.12 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.57 29 0.06 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.55 7 -0.55 8 0.14 9 0.34 > 6.6 > 8 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 2 8 9 10 11 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 5 10 11 12 15 16 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7AEC200000001 > 94.6061 > 40.713 > 10042902 136 18267029341153668790 10049733 168 17559970972942474943 10319688 140 18337679735958675452 10622 236 18343582954328478627 10928967 22 17972326109683996994 11069576 57 18267024032157801621 117089 54 18341339881150646918 11719270 70 18120370127795338992 11828422 8 12541554734338061276 11973864 118 17824252697087688778 12107183 9 18269572554810261233 12147406 95 18408609171005463966 12422481 6 17560798775947379967 12623949 98 18188777291767700535 13383661 66 17415297039675637102 13533116 47 18267867375431122257 1361 87 17981607065927958158 13785724 45 18340216193478054191 13989917 61 18194684989319823867 14114206 34 17097510704062121696 14251740 57 18343584040438389306 14848178 5 18413101771485294043 14950920 106 16558742378231482467 15152005 1 18271527485757408279 15250474 111 17910385418818671559 15448158 91 17914887644220349686 15467298 65 17767679822051819799 15475509 35 17916298523632874211 15510800 12 18340757148609060114 15803439 3 17103725431703565644 17492 89 18411418397313070085 17859628 70 18339928232958743384 17909252 39 18409732893459410848 18365409 1 16822501267665700900 19319366 153 17911801589188825869 1979834 28 18271517714810881914 20587220 46 17987521592134696635 20645477 70 18189049970556936969 20775438 99 18191303986268026098 21133410 58 18264192760301048639 21307412 95 18050847723960056117 21315763 87 18059846320479952595 21344244 181 17979381942784467644 22849339 104 17615410260279441372 23379529 103 18338239271249487970 23559900 14 18409161082962018761 23569914 152 18051097378431302679 25222932 49 17836089249049601895 255183 451 18412272722227157414 2838139 119 11315185784139461546 3004659 81 17968932114857807241 34797466 226 16227165002586234965 3534868 343 18191316081576771037 44062 13 18189613852618254397 4461854 278 18270678809357486266 56633871 153 18196667198230255193 57676310 184 17483134647598033190 6058803 2 18269579211561806993 613672 6 18265031592338592364 7970288 3 18337954476400798678 9980921 52 17845351363562894871 > 566.13 16.04 6.4 1.44 27.6 1.65 0.26 22.38 -0.83 -8.67 -3.31 -1.35 0.83 1.37 > 1238.438 > 307.2 > 2 5 10 $$$$