51626010 -OEChem-04252417093D 72 76 0 1 0 0 0 0 0999 V2000 -4.2897 -0.7821 2.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5176 -2.6957 1.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 4.8925 1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 -2.0667 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 -1.1070 -0.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 1.9120 -1.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 0.2001 -3.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 2.3276 -3.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 1.2765 -3.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1211 -3.0032 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4258 -2.3240 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -3.6367 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 -3.3411 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 -4.1871 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 -2.7524 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -1.3998 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -1.7720 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -0.4204 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -0.1716 -0.6396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0235 -0.8463 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 0.6155 -1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 -0.5053 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -1.8060 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 2.7959 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -1.1237 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -2.4246 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 -2.0833 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 3.3549 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 3.1599 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 4.0669 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5971 0.2074 3.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 3.6768 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 4.5839 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0842 -3.6649 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 4.3889 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 4.6551 3.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -3.7991 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 -1.3962 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -2.0870 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -4.4338 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -2.8864 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -2.8465 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7432 -3.9819 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 -5.2371 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -4.1416 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -3.5761 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -3.1802 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -2.1333 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -0.8125 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -2.3626 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 -1.0384 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 0.3975 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 0.0172 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 0.5584 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 0.2429 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 -2.0875 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 3.6244 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 2.2481 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 -3.1610 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 2.6096 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 4.2365 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -0.1325 3.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 1.1727 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 0.3564 4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 3.4885 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 5.1391 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 -3.2151 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 -4.5195 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9891 -4.0484 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 3.5857 3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 5.1247 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 5.1315 3.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 27 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 21 2 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 23 26 2 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 51626010 > 1.2 > 1 71 127 116 126 104 25 32 106 109 40 62 130 88 101 84 70 111 92 98 121 96 55 67 128 94 108 50 103 46 75 11 33 79 102 131 47 37 68 97 41 17 8 56 58 53 29 124 112 77 61 43 91 89 118 18 87 44 54 115 90 36 65 105 49 72 64 27 73 4 86 110 95 23 10 22 24 66 21 120 51 38 119 7 63 60 78 99 35 34 48 59 15 14 30 13 81 26 20 85 122 42 74 76 28 123 12 80 100 16 93 117 52 69 39 125 107 83 132 113 82 129 31 57 114 9 5 45 2 6 19 3 > 38 1 -0.36 10 0.27 15 0.27 16 0.27 17 0.27 18 0.27 19 0.59 2 -0.36 20 -0.14 21 0.01 22 -0.15 23 -0.15 24 0.4 25 0.08 26 -0.15 27 0.08 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 0.28 35 0.08 36 0.28 4 -0.81 5 -0.81 55 0.15 56 0.15 59 0.15 6 0.31 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.34 8 -0.42 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 21 cation 5 10 11 12 13 14 rings 5 6 7 8 9 21 rings 6 20 22 23 25 26 27 rings 6 28 29 30 32 33 35 rings 6 4 5 15 16 17 18 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0313C01A00000001 > 109.5596 > 55.831 > 10291535 26 17909815545351244182 11297750 10 18260817199045959711 11445158 3 18131062779406187710 11578080 2 18339080523285829069 12156800 1 16589125213386129901 12160290 23 17465407226123244679 12293681 160 17401734477324862972 14444916 359 17979347896547024168 15064986 96 18121195813798281585 15347590 135 18333444345056651778 15513586 35 18129649796065122120 16114785 44 17624407576365618769 16991981 162 17831569882212633810 17980427 23 17417821608571461377 20600515 1 17701282242867430849 20771845 38 17547248613669057568 22956985 138 18337110184608813258 3552219 110 17826834419276590854 4616759 239 17830148248934495738 5171179 24 18409719682287226901 57527306 92 17550080598903014220 57527585 103 18048287012707790816 7288768 16 17183064644216697860 9981440 41 17408503066668461222 > 693.37 10.87 8.15 3.06 8.26 10.1 -0.77 -21.1 5.24 6.4 3.98 -2.34 2.7 2.45 > 1480.801 > 386.5 > 2 5 10 $$$$