53233903 -OEChem-05062401383D 51 55 0 0 0 0 0 0 0999 V2000 4.2173 2.7722 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 -0.9299 1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 1.5923 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5531 1.6449 1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.0737 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -1.6401 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3857 -0.4720 -1.6483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 0.2355 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -1.1387 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.1280 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 0.5525 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -0.7851 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 0.7200 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -1.9777 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 -0.0875 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 -1.4827 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 0.4037 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7064 -0.3044 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 1.5125 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 -1.3970 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1818 0.7839 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1396 -1.5943 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 1.4489 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 -2.3786 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 0.5827 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0480 -1.7957 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5236 -0.7072 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 2.7531 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8436 -2.5243 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3503 3.5208 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7147 -1.6210 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4792 1.3676 2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 1.7841 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 -3.0415 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 -0.6874 -2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 0.9606 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -2.1837 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -1.4204 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 1.7922 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 -2.4499 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4768 0.5942 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 -2.9235 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3844 -2.8004 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2271 -0.9350 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4384 3.0928 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 -3.2022 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 4.5606 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3308 -1.3610 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4078 0.9343 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0269 0.7491 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7414 2.3255 3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 30 1 0 0 0 0 2 20 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 53233903 > 1 > 1 13 53 78 27 79 64 19 51 48 41 75 29 38 80 24 74 46 58 44 77 47 73 7 65 18 50 45 33 31 35 68 21 11 40 71 67 34 69 16 26 59 60 54 70 63 76 39 36 8 30 23 4 66 25 52 17 62 20 9 61 28 12 72 55 6 56 37 10 49 32 3 57 43 2 42 22 15 5 14 > 46 1 -0.28 10 0.09 11 0.36 12 0.36 13 -0.15 14 -0.15 15 0.44 16 -0.15 17 0.54 18 -0.14 19 0.09 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.01 31 -0.01 32 0.28 33 0.15 34 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 -0.73 8 0.31 9 0.31 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 19 23 28 30 rings 5 2 20 24 29 31 rings 6 18 21 22 25 26 27 rings 6 5 6 8 9 11 12 rings 6 8 9 10 13 14 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032C48EF00000001 > 86.3105 > 60.952 > 10411042 1 18193548971265941186 10677351 14 18260543433614868375 10816530 90 15051445076853088872 11408170 132 10807946980663891874 11456790 92 18412539890952609608 11475781 23 14764346041651443791 12166972 35 17167583769399714710 12616971 3 18201142317660350366 13008946 62 17537179291162921716 13383665 225 17315089981018665302 13533116 47 18410847777191363636 13782708 43 17531236206589975982 13947935 32 18412542089813185456 14347424 109 18409729577965840626 14849402 71 18268994361701608929 14856354 85 17346311648876216431 15183329 4 17060620023160612317 15475509 35 16660908995190710698 15510794 2 17676198083650007359 1577012 14 18202282524224633181 16112460 7 18409451422740471235 20105231 36 18335143046823299238 21130935 74 18335702771371910275 21267235 1 18335699400091367894 21521721 280 18409167744208056794 21781051 124 15574720174924161362 21781055 127 17346609552002807986 2303208 19 17603578617294509935 23081809 10 17917138494397018655 23522609 53 18130234864509825597 23576562 1 10590885780575807931 2747138 104 17095526193080017845 3178227 256 18336542733999748722 3383291 50 16153715353792039329 3663271 9 18412829118640518979 397830 11 17967530220368120487 4073 2 17968938737961043802 4093350 32 17704077322090594716 5104073 3 18262230126979627458 54076057 127 18410012174255822390 5758199 1 18411141380981638373 58083652 198 18336815443048292277 68570916 9 18341609373547864135 9831232 110 18271528581247719382 > 620.12 26.14 2.99 1.49 30.31 1.26 -0.51 2.06 -12.7 -6.47 -0.52 3.11 0.16 -2.66 > 1392.519 > 328 > 2 5 10 $$$$