59768290 -OEChem-04232413453D 49 51 0 0 0 0 0 0 0999 V2000 -3.9179 4.2661 -1.0216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -2.8331 2.3216 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 2.3566 0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 2.3117 1.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -3.2988 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -2.2085 -1.4524 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 -2.0558 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -0.8487 -2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -2.2434 -2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 -0.0057 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 0.7971 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -0.0288 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.5766 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 -1.5375 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 1.5535 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 0.7507 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -2.7438 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 -2.0943 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 -0.0956 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -2.6524 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -3.1338 1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 0.8852 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 0.2726 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 2.2339 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 1.6213 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 2.6020 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 2.3225 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 2.2305 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -0.9365 -3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -0.3294 -3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -2.8005 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -2.7985 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 0.7768 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 -0.6523 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -1.7988 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -1.6782 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 -2.1417 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 0.6823 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -3.6322 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 0.6114 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -0.4805 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 2.9872 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 1.8935 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 2.7028 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 1.3262 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 2.9995 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 2.8959 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 2.5963 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 1.2221 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 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 26 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 59768290 > 1.2 > 3 93 105 5 17 56 122 81 73 15 109 134 42 141 22 4 27 49 115 54 78 70 12 19 107 66 61 124 95 45 117 106 59 119 118 88 80 75 62 99 33 16 64 25 11 48 114 76 28 125 72 140 60 133 53 77 7 104 31 135 87 40 44 10 51 30 143 85 58 52 98 69 26 37 129 96 63 91 55 120 35 13 67 41 21 111 9 89 29 47 128 23 8 97 6 94 20 142 14 57 24 138 100 92 36 39 18 103 112 68 38 121 126 43 79 65 32 113 71 130 46 110 1 102 123 139 84 50 132 82 131 34 2 90 136 108 101 127 86 74 116 137 83 > 37 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 0.32 15 0.08 16 -0.15 17 0.72 18 0.2 19 -0.14 2 -0.08 20 0.14 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.28 28 0.28 3 -0.36 33 0.15 34 0.15 35 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.73 7 -0.57 8 0.14 9 0.3 > 9 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 7 18 20 21 rings 6 10 11 12 13 15 16 rings 6 19 22 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038FFDE200000003 > 71.2692 > 40.602 > 10439779 11 17179385700053897921 10675989 125 17832418696705343261 108634 29 18411429418293915478 1100329 8 17831299398141421155 11725454 13 18201439250335674062 11828532 37 17610056038390527659 12128747 34 18335421253751416518 12156800 1 16910258573456128026 12422481 6 17459729472725990754 13383661 66 10942683510490267413 13402501 40 18340494477346765937 13617811 41 18040726831903260061 13726171 33 17755899576360173020 14251757 17 18272101469485605891 14251764 38 18340773748710088508 14347329 18 18116739433167775726 14466204 15 18409727387505963794 14725015 67 18193546994747126547 15320295 40 17900510648849305855 15322687 12 17829331281403134845 17093844 170 18337395929041888228 20511986 3 15122968251730538131 20764821 26 18120111716844820221 21033648 144 17701547435855672486 21591340 35 17831297199250170849 22122407 14 17474970722860206177 238918 7 18343017835052439466 3187 122 17899995016735155235 3298306 158 18337105679557715921 3886686 26 17823119190518834642 469060 322 17970935421323128539 50677037 204 15029201213014979369 508706 21 18335152998372371479 5252454 2 17898874369630922199 550186 7 18049445043734498864 5895379 119 17342658859877578419 7399639 24 18128551533730269695 9981440 41 18334570283001118819 > 554.38 10.45 5.08 2.25 1.71 0.33 0.29 -8.81 -1.04 -3.11 -1.37 1.8 0.57 4.17 > 1159.378 > 317.3 > 2 5 10 $$$$