44460107 -OEChem-03282420563D 45 48 0 0 0 0 0 0 0999 V2000 6.7295 -0.1633 -0.7293 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 0.7379 0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.6394 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 2.2088 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 0.5954 -0.6652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 3.0345 0.9914 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 3.8107 -1.4419 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -2.0867 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -1.4743 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -3.4861 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 -0.0475 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -2.2304 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.3411 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 -4.2316 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 -4.0985 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -3.6065 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 -1.9663 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -3.3423 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 2.0028 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 1.9118 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 2.9053 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 2.9562 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 2.8596 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 0.2512 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 2.7791 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -0.6541 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 2.8220 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 1.4726 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 -1.7016 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8431 -1.5572 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 -1.7631 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 -0.2683 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 -5.3084 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -5.1727 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 -4.1947 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -1.3788 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -3.8281 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 3.9888 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 3.7762 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 2.0230 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 2.7253 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 3.6863 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 -0.5810 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 -2.5196 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7069 -2.2037 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 30 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 11 2 0 0 0 0 5 20 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 6 38 1 0 0 0 0 7 22 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 23 27 3 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 29 1 0 0 0 0 26 43 1 0 0 0 0 29 30 2 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 44460107 > 1.2 > 1 94 85 53 52 15 88 27 92 39 111 101 38 48 10 44 43 5 36 116 57 95 60 28 30 46 106 59 96 25 76 70 41 97 84 33 78 49 3 79 73 55 13 51 66 29 69 115 81 63 75 86 109 110 47 24 61 74 103 102 100 45 22 14 8 98 37 54 23 99 7 42 18 113 104 9 26 64 65 83 32 31 62 82 71 4 12 87 93 58 80 20 35 2 40 68 112 72 91 56 6 67 50 17 108 107 16 105 11 114 89 90 77 34 21 19 > 39 1 -0.08 11 0.43 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.22 2 -0.28 20 0.25 21 0.57 22 0.54 23 -0.2 24 -0.05 25 0.48 26 -0.15 27 -0.2 28 0.81 29 -0.15 3 -0.43 30 -0.11 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.85 7 -0.56 9 0.05 > 6 > 8 1 4 acceptor 1 6 cation 1 6 donor 1 7 acceptor 5 1 24 26 29 30 rings 5 2 5 11 19 20 rings 6 8 10 13 15 17 18 rings 6 8 9 10 12 14 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A6684B00000001 > 56.9115 > 40.623 > 10675989 125 17400075275992945477 107951 10 17749392533956480873 11204353 107 18056476386762090668 12107183 9 18189045405323102154 12925494 130 18337665326354466410 14117953 113 18121777236569657732 14251757 5 18411983593929688520 14866123 147 18271257109644589697 15001296 14 18193840577215461058 15264996 142 18118987818799654298 15297060 5 17987517009741436290 15320294 125 17898271824638223858 15439362 3 17615685134203589629 16719943 64 18340202982121786832 17627616 140 17978796701322395110 20775530 9 17983020247301307372 373842 8 18268711619709377042 3886686 26 18261676952630851430 4058900 60 18120936105916760825 4144715 1 18335148596358804698 4394409 98 18191301581181175340 44062 13 18408603681868876184 44880168 125 17202226164557062958 5085150 59 18196637515605829160 513202 73 18116161137438676083 70634741 139 18269564991383564080 9961470 85 18197211443727787138 9981440 41 18337394833994266763 > 588.68 14.2 6.5 1.24 24.06 1.49 -0.08 -1.4 1.36 -7.43 -0.11 -0.07 -0.59 0.83 > 1277.419 > 320.6 > 2 5 10 $$$$