69782635 -OEChem-04242419373D 48 51 0 1 0 0 0 0 0999 V2000 -4.1626 -2.2575 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 0.0807 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 0.8371 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 0.9244 -0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -0.1893 -0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 2.0951 0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 3.3535 1.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -0.3690 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2803 -1.4322 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -0.3493 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -2.7789 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 -2.6845 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 2.1287 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 1.9700 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 -1.4223 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 0.9204 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -0.1166 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 1.0589 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 2.1334 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -1.2135 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 1.1234 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -1.1575 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 0.0121 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 -3.1783 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1218 0.5113 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -0.6254 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 -1.1367 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 -1.5297 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -3.5423 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -3.1007 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 0.8655 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -2.7386 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -3.5493 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 2.8524 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 2.5516 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 1.7420 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 2.9184 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -1.4043 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -2.1377 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 2.0209 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 3.6483 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 4.0889 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 -3.9957 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -2.6911 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -3.5933 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1872 0.5073 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 -0.1711 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8302 1.5289 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 69782635 > 0.8 > 1 5 9 4 7 6 2 3 8 > 28 1 -0.36 10 -0.04 12 0.14 13 0.37 14 0.27 15 -0.29 16 0.72 17 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.57 31 0.36 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.4 42 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.41 > 4.4 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 17 18 20 21 22 23 rings 6 3 4 8 10 13 14 rings 6 5 6 16 17 18 19 rings 6 8 9 10 11 12 15 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0428CC6B00000001 > 96.4779 > 50.805 > 10616163 171 18341897350978434182 10906281 52 18130520630691082077 11045515 52 18187082858165862397 11135609 187 18116157864679624524 11796584 16 18273220810893154215 12107183 9 17906173945148484968 12236239 1 18408325475594061501 12553582 1 18128526253151325655 12760667 363 18271802376732466575 12788726 201 18202290160528903089 13009979 54 18056480544041838226 13140716 1 18343302565703966659 13167823 11 18410856572598843446 13533116 47 18411136918246951560 13862211 1 18273209782012924999 14341114 176 18410859828305392470 14790565 3 18194968440218315473 15099037 8 18338235960204470184 15183329 4 18336819802635127093 15196674 1 18410856602737421999 15250474 111 18411137996178397330 15537594 2 18339935903849215099 17349148 13 17917988348213486453 17492 89 18411984624675172198 17857418 61 18411978040194271562 18222031 100 17418370324650050053 20281475 54 18411697698956902385 20645477 70 18333449820564440078 21267235 1 18411427180431363715 22950370 63 18340209682344699603 235170 7 17168692141519115879 23522609 53 18127721338264218353 23559900 14 18411129255740381185 23598288 3 18201149962512369389 23622692 118 18339922594014628960 25147074 1 18269567064918974817 25222932 49 18054510476080722398 3004659 81 18333728005343033342 312423 11 18337966592793307808 314194 84 18196373843247727527 335352 9 18413386519733681389 3411729 13 16844428605299945480 350125 39 18338518521491661760 4073 2 18042128811236477786 46194498 28 17312824900495850220 463206 1 18194683906481357678 474 4 17968669319205569844 5104073 3 18272654575279013923 67856867 119 18408881863317768792 7164475 11 18409728431088603780 9709674 26 18261398870630176066 > 477.84 12.86 3.4 0.88 3.25 0.69 0 5.35 -2.36 -0.57 0.69 -0.02 -0.11 -1.34 > 1036.628 > 259 > 2 5 10 $$$$