2840064 -OEChem-05211310373D 52 57 0 1 0 0 0 0 0999 V2000 -6.2343 1.1976 -1.9225 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 1.7454 -0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 -1.0233 2.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -0.8908 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 3.5372 0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -0.7642 -0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -1.3149 1.8942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 0.8461 1.7865 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9750 0.9238 1.7899 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9386 1.3034 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 1.8911 0.6570 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8465 -0.6004 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -0.5214 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 2.4452 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 0.2704 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 1.7081 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 2.0180 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 0.7530 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -2.7618 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 0.8660 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 2.3769 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 2.7067 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 0.1228 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -3.4038 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 2.0829 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 0.8031 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 0.6939 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 2.2047 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 1.3634 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -3.6573 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -3.7388 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -4.2542 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -4.3355 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -4.5932 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 1.4750 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 1.2731 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 2.9218 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -3.0559 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -3.1161 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.3211 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 3.0334 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 3.6931 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -0.8609 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3002 2.5913 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 0.3407 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 0.0363 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8395 2.7251 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 -3.4000 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -3.5433 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -4.4548 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -4.5986 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 -5.0574 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 27 1 0 0 0 0 20 40 1 0 0 0 0 21 28 2 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 33 2 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 50 1 0 0 0 0 33 34 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 2840064 > 0.8 > 1 7 22 21 14 9 29 18 28 2 11 10 8 27 23 12 26 6 15 5 20 3 4 19 24 13 17 25 16 > 47 1 -0.19 10 0.4 11 0.42 12 0.57 13 0.57 14 0.42 15 0.42 16 -0.14 17 0.09 18 0.09 19 0.44 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 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 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.42 8 0.06 9 0.06 > 3.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 10 14 15 17 18 rings 5 2 8 9 10 11 rings 5 7 8 9 12 13 rings 6 16 20 21 27 28 29 rings 6 17 18 22 23 25 26 rings 6 24 30 31 32 33 34 rings > 34 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 002B560000000001 > 88.8331 > 56.371 > 10305334 12 13582824917041242151 10721379 63 17681831800546978537 10794284 68 11408478134269873609 11285246 1 18059869371215976028 11477941 20 17106810721313434620 11488393 25 18265063440054433955 11621639 254 16674471784679464444 11763715 3 16913685493591526683 12156800 1 18125412419368830526 12160290 23 17900245696495517465 12597179 24 18260275135091120087 12788726 201 17614264985236614290 12977781 61 17486478580775074992 13150687 139 18335139778584133310 13383661 66 17912646010705036791 1361 2 18196092136696243446 14068700 675 17553479185455482454 14289585 56 17903913706558350283 14400156 96 10881987007446714629 14747281 78 16737476635475852597 14863182 85 18054201290280608947 15484559 13 18187630380880955989 15664445 248 17615125481982165523 17980427 26 17552403952823923145 1813 80 17547280109022597259 20511986 3 17967813895180658464 20775438 99 17412434181572944965 21304303 282 17826497053674004418 21304303 94 18343012285828209983 21344244 181 18200877395703875951 21344244 246 18267304227107891198 21857420 4 16747023621244561141 23419403 2 17249820530676996531 238 59 18337394816460566591 24893989 43 15686675971349804039 25223398 141 18189626122822705396 26353 1 17112410576650150727 3298306 158 18335715909586827430 3380486 145 17402911405684992625 4017518 198 18271807883735862326 4066623 53 17552051306023453638 4409770 3 18196100056193469846 44802255 64 17241920690535569054 4616759 239 11379083644526305316 46194498 28 17973154042409164901 463206 1 18124882252795148431 5080951 261 18125166184898964240 59444896 2 17900502874937284266 6823239 73 15482370007443422149 > 658.1 8.62 5.81 2.2 2.23 8.72 0.55 -10.54 -6.84 -0.61 -1.47 0.43 0.82 0.34 > 1502.043 > 345.1 > 2 5 10 $$$$