50904124 -OEChem-04232416543D 61 65 0 0 0 0 0 0 0999 V2000 -2.7555 3.3028 0.4575 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 2.8340 0.6133 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 3.7583 1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 4.1575 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -1.6064 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -2.9172 -1.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -2.5623 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 0.1577 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 1.8021 0.5873 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 -2.8996 0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -0.9467 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.3807 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 0.1608 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 0.7519 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 1.2673 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 -1.8319 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 2.7781 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -3.9107 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 2.3244 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 2.2500 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -3.5474 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 2.0184 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 2.0650 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -3.4186 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -3.3405 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -3.0842 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -2.8817 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -3.0024 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 1.1888 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 2.7641 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -2.5863 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 1.0118 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 2.5873 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 1.7110 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1668 0.0253 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 -1.5812 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -1.1457 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 0.0196 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9859 0.6052 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5375 -0.2427 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 0.3520 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 1.1739 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6525 2.0587 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 0.8860 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -3.0253 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -4.0626 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -4.8501 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 2.2282 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.6483 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -3.5736 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -3.4451 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 -2.8421 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 0.6269 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 3.4536 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -1.5986 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 -3.3264 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 3.1328 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 1.6210 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -0.6922 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 0.9698 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6406 -0.3914 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 5 16 2 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 49 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 52 1 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 50904124 > 1.6 > 1 77 20 44 15 42 33 78 52 76 72 71 56 50 11 54 22 39 59 51 4 74 30 6 53 35 55 8 40 43 60 68 58 57 3 70 41 5 16 47 12 24 18 21 62 65 48 66 9 75 29 13 73 64 2 79 49 37 38 67 28 36 61 34 31 26 14 25 10 7 32 63 46 17 69 19 45 23 27 > 43 1 1.5 10 -0.73 11 0.06 14 0.36 15 0.36 16 0.57 17 -0.02 18 0.44 19 -0.15 2 -0.08 20 -0.01 21 -0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.56 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.65 45 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 6 -0.36 7 -0.36 8 -0.36 9 -0.85 > 9.8 > 12 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 17 19 20 22 rings 5 6 7 26 27 31 rings 6 21 24 25 26 27 28 rings 6 23 29 30 32 33 34 rings 6 9 11 12 13 14 15 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0308BC3C00000001 > 82.8285 > 61.074 > 10864689 126 17690284811850432486 10939801 23 18048031072129540152 11513181 2 18202565055473668734 12156800 1 17974039368254659470 12422481 6 18339348730802717938 12788726 201 18194687196974452060 12978246 48 18337391638010473619 13122387 1 16679505859394409255 13165054 160 18123190096549239913 1361 2 17473543547797050745 14117953 113 18335974298776413596 144659 178 18192725654876502724 14725015 67 17617661398652643643 15001296 14 18046344403363192928 15264996 142 18114472193057788986 15297060 5 18129393746514101282 15968369 153 18201716310201659430 20764821 26 18263642857781993294 21133410 38 18129949975492297075 21857420 4 13210247585065835117 238918 7 18272087219137818502 24941158 1 16629686129000126670 3027735 51 18411416228839992685 338550 245 18408042910006907196 354706 109 18122033465311851824 373842 8 18335982081336911586 4403749 210 18337370709427014480 463206 1 18194403514363160123 5265222 85 18046076110016297317 6287921 2 18270126694925550954 6608658 132 17910388721295295886 9543594 6 18338803308119883062 > 682.8 10.74 6.72 1.71 6.19 2.19 -0.12 -3.46 -2.49 -1.83 0.74 0.71 0.05 -0.7 > 1460.578 > 381.3 > 2 5 10 $$$$