53382820 -OEChem-04242408443D 50 52 0 1 0 0 0 0 0999 V2000 2.2236 -3.1452 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -2.9685 -1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 2.2231 -1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7463 0.6060 -1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -0.3933 0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 1.1132 2.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 1.3170 3.8639 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -0.7535 0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5558 -1.5708 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 0.1495 1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 0.0469 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 0.3136 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 -1.3508 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -0.1363 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.2074 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 1.0325 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -2.6328 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 0.5242 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 1.7641 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -1.1640 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 1.1410 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.7950 2.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 1.5099 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0941 -0.9147 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 1.3904 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 0.3627 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -4.2019 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 3.2158 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0566 1.9344 -1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.4596 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -1.9099 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 -0.9720 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 1.2461 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 1.5918 3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 1.1509 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 0.3216 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 2.5144 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -2.1631 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 1.9501 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8246 -1.7187 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7412 2.4042 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -5.0516 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 -3.8429 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 -4.5236 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 3.6847 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 4.0066 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 2.7707 -3.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 2.6537 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4927 2.2163 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1170 1.9478 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 27 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 22 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 53382820 > 0.8 > 1 2 10 9 11 12 7 8 3 5 4 6 > 40 1 -0.43 10 -0.07 11 -0.14 12 0.2 13 -0.05 14 0.1 15 -0.15 16 -0.15 17 0.71 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.49 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.3 6 -0.9 7 -0.56 8 0.42 9 -0.12 > 6.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 acceptor 6 11 15 16 18 19 23 rings 6 14 20 21 24 25 26 rings 6 5 8 9 10 12 13 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8EA400000001 > 111.9445 > 50.771 > 10673678 19 18334861653202209740 11069576 57 17844805884855652519 12107698 1 17677040257848594356 12293681 160 17845948441209430578 12633257 1 14563373011944878276 12895836 83 18265898153862841380 12977781 61 17677919927238842354 13009979 54 17485658052611006690 13149001 5 17272575186001926546 133893 2 18052570723501156138 13540713 5 17629778776566930355 13911987 19 18269570483797091444 14068700 675 17769653092734750402 14739800 52 16805870828262896589 15082195 135 18340474583486337301 15163728 17 18116738324849941844 15961568 22 17894911828213753981 19319366 153 18201993309501272751 19784866 140 17131839750456427259 21475661 188 17022906808482171956 21641784 216 18060426781136774753 22393880 68 17488728104113791807 23522609 53 17988097591100518953 23559900 14 18267010683963915083 244849 19 17386874745136646115 25147074 1 17630338445360535787 27425 322 17603300462554644899 2838139 119 17822570611425271060 3004659 81 18127683838714456199 3472631 163 17749102288677247597 34797466 226 18114458973496227253 3633792 109 18343028779267543348 376196 1 17750239277936908304 44802255 64 17974876144085375012 46194498 28 18263924341638964903 474 4 16588024658017756989 484985 159 12098846096825409356 5104073 3 15357972395543003417 56616090 13 17605277474645221172 57527358 35 17677336159641766074 58260988 114 10445724922740746460 5895379 119 17827618276045703801 6669772 16 17345452951426946106 7288768 16 16300920306612211268 > 558.39 13.14 3.41 2.47 17.48 2.21 2.65 -10.47 -8.7 -4.8 -2.93 -1.73 -1.11 -0.5 > 1205.272 > 302.7 > 2 5 10 $$$$