6310548 -OEChem-05032423573D 52 56 0 0 0 0 0 0 0999 V2000 -1.8362 3.0480 1.4026 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -0.1544 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -0.2898 1.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -2.5137 -0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 0.5815 0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 1.2239 1.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -1.6024 -0.2626 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 -2.6785 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -1.9864 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -1.0689 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 1.2117 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -2.2792 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -0.7350 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 1.4490 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -2.9467 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -3.1969 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 -0.4781 -1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 0.5504 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -3.3778 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 -0.0261 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 2.4972 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 0.5857 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -0.1231 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 -0.0455 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5409 -0.7545 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 1.0673 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 -0.7156 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 2.1319 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 1.2300 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 3.3757 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 2.4738 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 3.5466 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 -2.4889 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 -2.2708 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -3.0807 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -2.9145 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -3.4317 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -0.1518 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 0.0167 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 -3.7775 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 3.1433 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 1.1024 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 -0.1641 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -2.5146 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1573 -0.0157 -3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 -1.2768 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6975 -1.2074 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 2.0501 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 0.3965 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 4.2130 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 2.6068 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 4.5154 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 20 1 0 0 0 0 7 13 2 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 21 2 0 0 0 0 12 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 6310548 > 0.8 > 1 10 12 7 14 9 8 20 22 6 38 16 4 25 5 24 11 13 42 15 27 31 39 29 41 17 32 3 21 28 37 40 23 2 30 19 18 35 26 43 33 34 36 > 48 1 -0.24 10 0.03 11 0.07 12 -0.11 13 0.49 14 0.64 15 -0.3 16 -0.15 17 0.28 18 0.03 19 -0.15 2 -0.36 20 0.77 21 -0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 35 0.15 36 0.15 37 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.2 50 0.15 51 0.15 52 0.15 6 -0.66 7 -0.85 8 -0.2 9 0.26 > 6.2 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 7 donor 3 5 7 13 cation 5 1 5 11 14 21 rings 5 4 8 15 16 19 rings 6 18 22 23 24 25 27 rings 6 26 28 29 30 31 32 rings 6 5 6 10 13 14 20 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00604A9400000001 > 114.2503 > 55.898 > 10462674 369 17319323160799789099 11331351 85 17254839672599425794 12107698 1 18059586750083884268 12156800 1 15480099597895106852 12166972 35 18198623229300446026 12633046 712 14188190842180462925 12788726 201 17917431991266882305 13150687 139 18130234865121281548 13617811 41 18340197596639733281 14767858 380 18271241728924012757 17980427 23 18126273152585093618 18681886 176 18268993077538146522 19319366 153 18411692214379325679 20715895 44 18337109093972326844 21033648 29 15358561656618572919 2132832 1 18268140959851205520 23522609 53 17916325912903565313 23559900 14 17700144200792766718 25147074 1 18201160936844907193 3388396 114 18410582781424900436 3504750 166 16602930385327908186 4015057 19 18042696004791674339 4149490 64 18113334215755734835 44317340 157 18335426712622863621 44880168 125 13263492930902014376 5895379 119 17699296464801480298 6036956 94 16753245237987886956 6669772 16 18336543931698908016 67856867 119 18337108956132089531 9981440 41 18191308384878331786 > 630.73 14.03 4.41 1.7 17.05 0.01 0.51 3.3 4.51 -7.29 -1.24 0.08 -0.16 -1.55 > 1388.079 > 341.7 > 2 5 10 $$$$