46390411 -OEChem-04262404543D 48 51 0 0 0 0 0 0 0999 V2000 -2.1745 -3.7575 -0.0772 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 0.2603 1.2794 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 -2.0836 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.2113 -1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 0.1575 -1.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -0.4588 1.1345 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -0.9350 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 1.1737 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 0.8514 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 3.4863 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 3.1799 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 2.4826 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 1.8682 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -1.3956 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 -1.1449 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -2.8055 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 4.8823 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 4.2396 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -2.9089 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -1.5930 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -2.3325 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -2.8273 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -1.6747 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -2.1694 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 -0.3022 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 0.3405 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 1.0301 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 1.4986 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 1.1494 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 2.7119 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 1.6265 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 0.3931 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -3.2346 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -2.8231 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 5.5590 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.2320 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 4.9519 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 4.6888 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 5.0191 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 3.8356 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -2.3860 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -3.2758 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -1.2545 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -2.1145 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -0.9151 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 1.1949 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9125 2.0631 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6825 1.3740 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 25 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 46390411 > 0.8 > 1 77 26 72 25 40 44 88 137 128 61 106 81 15 27 38 41 110 133 14 66 140 35 56 94 95 4 74 101 48 91 107 76 93 68 67 21 115 127 9 49 112 73 78 134 99 20 109 18 34 63 79 53 3 111 89 117 62 29 69 129 36 122 54 59 113 31 108 90 60 50 24 30 84 6 57 131 22 17 37 118 52 125 51 7 11 28 23 123 65 16 71 116 102 120 47 96 139 55 19 135 45 32 124 43 83 42 12 98 130 46 114 39 105 97 82 2 119 5 126 86 70 85 104 80 92 13 136 132 103 75 87 58 10 138 121 33 100 64 8 > 40 1 -0.33 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 0.39 15 0.63 16 0.29 17 0.14 18 0.14 19 0.1 2 -0.08 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.71 26 -0.05 27 -0.15 28 -0.15 29 -0.11 3 -0.57 30 0.15 31 0.15 32 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.63 7 -0.55 8 0.12 9 0.18 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 2 26 27 28 29 rings 6 19 20 21 22 23 24 rings 6 5 6 8 9 14 15 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02C3DC8B00000001 > 78.7223 > 45.704 > 100830 39 18411138061383492008 10670039 82 18412550920755503572 10838868 217 17176845858511882860 10871710 139 18411981343504144231 10937287 8 18121503444872473993 11059845 2 18120068630286756402 11135609 187 18192142699662040645 11297750 10 17319299006109236683 11434127 23 18059577941164852748 11477941 20 18129089203136149046 12107183 9 18044082459670562378 12128747 34 18342466907367205702 12596602 18 17386564803691671354 12655364 131 16951382400712025010 12788726 201 18335414703240332594 13947920 24 18272371979410706368 14251764 38 18267868272667960082 14251764 75 18052262791151739377 14739800 52 18337375103077734338 15119646 57 16988014781768617241 15419008 47 17916309518633153090 155225 5 18410011014230401196 15575132 122 18411135814255733757 15876981 60 18119248617123313174 15968369 153 17843960580137809936 16067690 210 18117829130969587720 16992787 43 18339920404257067717 17974551 9 13989152720435347477 21033650 10 18190205497665061302 21133410 221 17699539710517741200 21859007 373 18272652342993382398 22907989 373 18199456672351980357 22956985 138 16601834777429511915 24771293 8 18342750615916476571 3117164 225 18190453858407230618 373842 8 18049721017053710888 44249763 50 17558815412301532658 4487111 67 18337669698747484576 4616759 239 17172083165325403048 469060 322 18119273837366252843 508706 21 18341611538195362104 550186 7 18272098205590315814 6036956 94 18260835911945051877 6201320 215 18271800255894784040 6299153 45 18114452367826399026 6371009 1 18260826042521064460 6608658 132 18269540775561228343 7226269 152 18263362645853007538 9849439 229 18119528730716540461 9980921 221 18194712353083052860 9981440 41 18260832553459552291 > 577.82 13.75 5.76 1.49 29.26 4.14 0.03 6.6 -1.72 -8.28 0.59 0.36 0.13 0.14 > 1236.471 > 320.4 > 2 5 10 $$$$