46255284 -OEChem-04232402503D 54 56 0 1 0 0 0 0 0999 V2000 2.1860 -0.0161 -0.4225 S 0 0 1 0 0 0 0 0 0 0 0 0 4.4277 1.1443 -1.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -1.9091 -0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.4013 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 -0.9093 -0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2194 1.7658 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 0.7272 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -0.0637 0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8781 -0.0637 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3391 0.4918 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -0.7369 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1398 1.4060 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 0.2001 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 0.6602 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -0.0575 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -0.9330 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -1.1079 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -2.2305 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -0.5958 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 0.0080 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -3.6100 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 -0.7478 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 1.3505 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 -0.1612 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 1.1813 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8954 1.9371 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6292 -2.2734 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3043 3.1422 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3144 0.7517 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6807 -0.7823 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -0.3431 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1290 1.0402 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1540 -1.0562 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4360 -1.6386 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7355 1.7395 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 2.3008 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 1.0607 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -0.3277 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -1.1019 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 0.4400 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -1.9091 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.3877 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -4.2077 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -4.0822 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -3.6390 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -1.7880 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 1.9582 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 2.9837 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 -2.3631 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2820 -2.8410 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5841 -2.7150 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0441 3.2977 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7159 3.7751 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3510 3.4423 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 46255284 > 1.2 > 2 61 57 125 16 43 67 111 33 6 84 44 69 27 5 83 30 19 74 72 90 103 100 120 3 122 78 51 42 54 121 115 37 11 94 22 63 4 56 123 58 117 36 66 127 124 119 26 29 79 12 104 116 109 108 14 93 101 82 1 64 25 18 52 70 87 32 73 91 75 112 105 76 35 23 21 86 13 80 65 107 88 98 39 24 10 55 20 97 15 62 99 59 17 126 60 50 40 38 49 110 96 68 7 45 106 8 113 102 46 118 41 31 89 128 9 53 85 92 48 77 81 114 28 95 71 34 47 > 28 1 0.11 12 0.3 13 0.3 14 0.57 15 0.25 16 0.37 17 0.05 18 -0.04 19 0.43 2 -0.57 20 0.05 21 0.18 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.28 4 -0.5 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.36 7 -0.66 8 -0.57 > 9.2 > 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 8 17 18 19 rings 6 20 22 23 24 25 26 rings 6 7 9 10 11 12 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02C1CCB400000002 > 63.4051 > 35.529 > 10050765 1 18050849111535146512 10299344 5 18186801383631502872 10669705 176 18412825785002443287 10670039 82 18411132537639019385 11315181 36 17822010939259474291 11719270 70 17918277537627025702 12082328 90 18343862221349095263 12089408 11 18334294276076229888 12236239 1 18113617915393252322 13248334 5 17977384936861998643 13673619 4 11674883307646930630 13914758 101 18413108364386895002 14251764 18 18186801392126368462 14257110 125 18407760347976312979 15183329 4 18409451393071105088 15276724 80 17603584149750906124 15301273 46 13479126887597317098 15419008 47 16989120950949182160 15439362 3 18267026055293431255 15461852 350 18272372005170226678 1577012 14 18334854996029066675 16989713 51 17631441432234396967 18681886 176 18341043112311502457 19611394 137 17824275997600435683 20281389 69 17894628167362218548 20554085 129 17917137330730484890 21298829 104 18408608041371392924 21591340 7 18260264149055296201 2838139 119 17967252009730247661 335352 9 18334576876107434590 3633792 109 18200881660807114010 4339292 15 17274530049532175343 437795 160 18200580510601103490 4461854 278 11386664979016647817 5385378 56 18261112907207023250 54039377 194 10591750001174009485 59682541 35 11314314966513891916 5969126 39 14117525315736415546 59755656 520 18335414698940291566 99344 41 18411136909404121286 > 540.77 27.61 2.67 1.01 27.85 0.93 0.06 -11.95 2.27 -5.63 0.16 1.25 -0.04 -2.28 > 1123.496 > 310.4 > 2 5 10 $$$$