70447902 -OEChem-05102413463D 48 50 0 1 0 0 0 0 0999 V2000 -1.3482 1.4817 -0.0338 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 0.2913 2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -2.7631 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 -0.1894 -1.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 -0.4124 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 -1.1368 1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 -1.9223 -1.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -3.0567 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -0.6718 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -1.0764 -0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -0.0081 0.9663 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1195 1.5749 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 0.0951 -0.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8384 -1.2449 0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0544 -1.7985 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 2.3481 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 2.3137 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 -0.1957 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -1.0361 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 0.5417 3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 -0.8583 -0.6154 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4991 0.4399 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -2.0577 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.6202 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 0.4500 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 2.8107 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 1.6403 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 2.8207 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 -0.2924 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -1.8636 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 2.4837 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9364 1.8387 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 3.3512 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.8162 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 2.3572 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 3.3456 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 -0.9750 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 0.9884 4.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 1.2362 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -0.3965 3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -0.8018 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6204 -0.3783 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 1.6259 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 -0.4520 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 3.7299 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 1.6491 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -2.7037 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 3.7478 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 42 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 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 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 48 1 0 0 0 0 M END > 70447902 > 0.8 > 1 118 12 47 55 115 78 16 107 106 84 86 63 32 67 121 35 38 129 74 127 60 94 73 80 10 40 102 37 49 77 91 2 125 19 57 92 54 15 66 93 24 126 123 11 36 76 26 71 119 53 79 69 13 88 39 68 117 61 5 112 124 89 20 87 31 120 8 90 85 33 27 6 75 81 103 99 100 41 29 101 44 42 18 122 97 72 50 96 128 58 34 30 25 82 7 48 64 65 17 114 116 62 14 43 83 52 9 28 108 21 98 111 46 3 51 23 113 45 95 105 59 4 104 56 110 70 109 22 > 34 1 -0.45 10 -0.65 11 0.7 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.54 20 0.28 21 0.27 22 -0.14 23 0.66 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 37 0.37 4 -0.65 42 0.5 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.15 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.59 > 7.8 > 15 1 10 donor 1 2 acceptor 1 21 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 3 4 5 18 anion 3 7 8 23 anion 4 9 11 14 15 rings 6 22 24 25 26 27 28 rings 7 1 9 11 12 13 14 15 rings > 28 > 2 > 2 > 0 > 0 > 0 > 1 > 4 > 0432F31E00000001 > 71.7308 > 80.217 > 10366900 7 17530977838705642166 12166972 35 18200591398216344738 12788726 201 16773529793063457443 13224815 77 17822304508426214436 13402501 40 18114174280856535988 13583140 156 18114477660224238386 13617811 41 18338781417273520781 14251757 17 18335133146807007404 14251764 38 18259705627124285628 14468879 13 18041284356225627168 14790565 3 18340493258040849241 15840311 113 18267035973074537681 17349148 13 17703229494876782166 17844677 252 18339929212205589903 1813 80 14979947082425273105 20715895 44 18187634808649639445 21033648 29 16660643999592304645 212916 134 15719103669696713977 2132832 1 18058731282850999346 23227448 37 18335699502732375951 23352939 185 18272933847597287129 23559900 14 18270960138199417306 3004659 81 18060138696015159718 312423 11 17417544518487379946 4340502 62 16153423944360689673 46194498 28 18342184340904150182 469060 322 17830757695164639763 474 4 17749110036582055972 5081480 168 17981926027764122780 508706 21 17531247214522616965 5104073 3 18262239923899957985 5281201 14 18411140190932747742 59755656 215 18409450293707235588 9709674 26 18334580135455115468 9981440 41 17967526917274312080 > 529.03 12.25 3.13 1.78 1.08 0.15 1.14 3.58 -3.17 2.7 -0.95 -0.92 0.19 0.78 > 1111.958 > 300.6 > 2 5 10 $$$$