60187709 -OEChem-05132403443D 88 93 0 1 0 0 0 0 0999 V2000 0.9526 0.1422 -1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 0.6682 2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -1.4152 4.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -0.2167 2.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 2.7279 -0.0324 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5045 -2.2195 0.7206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -0.0020 0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2448 0.9476 -0.3344 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5375 -0.9340 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.8856 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 0.4825 3.3877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5280 -0.8784 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.8479 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -0.0785 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -0.4043 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 0.8306 -2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 0.9995 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 -1.5467 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 1.5940 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -2.6685 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 -0.0044 4.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 1.9864 3.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 3.2198 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 3.8549 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -3.0775 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.7687 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -1.7353 -2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 2.9596 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -3.9728 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 2.1606 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 3.1219 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -3.0337 -3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 3.7173 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -4.1344 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 1.7641 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 1.5753 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 0.7825 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1057 0.5936 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7485 0.1971 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 -0.8207 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1085 -0.4577 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4336 -2.1646 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0992 -1.4387 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4241 -3.1456 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7569 -2.7827 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 0.6061 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 1.5302 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -1.5923 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -1.5886 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 1.2853 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 2.5210 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 0.2474 3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -1.5361 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -0.3007 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -1.5159 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 1.4597 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.0690 -2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 0.2295 4.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 0.4539 5.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 2.3329 3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 2.5087 4.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 2.3245 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 3.6310 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 4.0495 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 4.5820 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 4.3724 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 3.5551 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 -3.8820 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -2.5093 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -3.4888 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 1.3204 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -0.8870 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 3.4472 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 -4.8371 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 3.7096 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 -3.1831 -4.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 4.7714 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -5.1348 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -1.6857 5.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 2.2104 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 1.8766 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8924 0.4847 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 0.1478 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3927 0.5854 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 -2.4647 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1370 -1.1562 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1578 -4.1921 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5281 -3.5466 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 79 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 30 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 31 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 75 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 38 2 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 39 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 M END > 60187709 > 1 > 1 10 17 34 33 49 36 14 20 3 46 56 27 38 6 35 42 15 8 16 30 28 24 41 40 26 54 13 25 5 47 52 22 29 7 43 51 50 57 19 12 23 11 53 32 9 21 4 48 45 55 31 39 18 37 2 44 > 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396643D00000001 > 145.7535 > 55.913 > 11443803 9 18116431643364980244 11607047 403 18263349434681357224 117089 54 18271252621066681503 12047536 79 16774076281103994385 12166972 35 17915468203338314836 12342043 65 17988637455134647419 12633046 712 17917709042258927673 12728208 25 18342181107743413067 13383661 66 17557720070454869622 1361 4 18340210782257579391 13692114 37 18263081179903919236 13782708 43 17917707951516348847 14068700 675 17843411687469625118 15001296 14 18040998492420178063 16067689 302 18118695538006842675 19303781 99 18198612242637083654 20587220 46 18130510837327130887 20775438 99 18187373150905162242 21796203 349 15697419041692833370 22149856 69 18343590629619679329 24893989 43 17901657487175930011 513532 50 18260268521637900700 57527295 17 17898303701763870084 57527358 35 18198633133642996756 9831232 110 18340488851045772927 > 893.53 19.53 4.93 3.52 51.98 1.19 4.93 15.51 -8.69 -4.49 -2.63 -5.73 0.39 0.95 > 1948.98 > 486.5 > 2 5 10 $$$$