50978789 -OEChem-05052414543D 56 58 0 0 0 0 0 0 0999 V2000 -2.7669 -2.1003 1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 1.7696 1.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -1.5006 0.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -1.6748 -0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 1.3707 -0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 -0.7452 0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 -1.7842 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 -2.4589 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -2.1704 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8682 -1.2482 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 0.1792 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.0719 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -3.5199 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -3.2312 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.6456 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -1.5553 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 -3.9059 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 1.2057 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 2.2295 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -0.4282 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 2.2841 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 3.0282 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 3.1372 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 1.4396 -2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 0.8514 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 3.8815 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 3.9361 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 1.8713 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 0.2721 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1416 1.5844 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 -1.9335 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9929 -1.3344 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 0.2415 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 0.4660 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -0.9037 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -4.0593 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -3.5701 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 -1.6971 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -2.5111 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -1.4766 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -0.9831 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 0.1777 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -0.1933 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -4.7345 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 0.8074 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 3.0467 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 3.1913 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 1.6042 -3.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 1.6788 -3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.3764 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 1.0651 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 4.5037 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 4.5996 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 2.8878 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1827 -0.0038 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8384 2.3636 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 2 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 29 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 17 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 44 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 25 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 50978789 > 1.2 > 1 57 86 101 69 72 89 58 121 139 82 127 48 85 8 135 112 76 4 45 97 138 54 96 117 132 59 40 22 116 42 63 133 84 32 114 9 104 19 128 11 46 17 51 129 140 39 134 36 99 37 110 26 103 115 142 31 52 43 102 78 106 137 77 108 50 41 92 87 90 34 131 10 136 56 3 144 141 124 93 55 27 25 123 30 94 118 83 130 88 70 29 60 75 67 73 13 120 21 143 125 16 145 15 80 24 146 7 91 53 79 38 35 126 109 44 113 28 119 74 64 95 62 65 81 6 71 14 5 47 49 33 107 100 122 68 66 61 12 23 111 2 98 105 18 20 > 44 1 -0.57 10 0.3 11 0.06 12 0.54 13 -0.15 14 -0.15 15 0.14 16 0.51 17 -0.15 18 0.57 19 0.12 2 -0.57 20 0.17 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.87 30 -0.15 35 0.4 36 0.15 37 0.15 38 0.37 4 -0.73 44 0.15 45 0.37 46 0.15 47 0.15 5 -0.55 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.14 8 0.09 9 0.1 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 6 19 21 22 23 26 27 rings 6 6 20 25 28 29 30 rings 6 7 8 9 13 14 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0309DFE500000001 > 95.3693 > 50.747 > 10006869 2 18263349326663751906 10256941 240 17099444689075395140 10670039 82 18262536857323602206 10864689 126 18341614768201108020 1100329 8 18267021850298460869 11513181 2 18202291264240728551 12422481 6 18115038432291084208 12788726 201 18191885602803008156 13402501 40 18411133645423882272 13561361 72 18408599250137690944 14904385 31 18343016714583160844 15297060 5 18201445735567116360 18336668 15 18113337548307302477 19611394 137 18044104659982423835 19930381 70 18195531385122304328 20101258 96 17688037826342385626 20764821 26 18195515116382390052 21623110 236 18408891728314374193 21795232 40 18262503875737649029 22113638 7 18337393858661864948 25019877 29 17632019748942740279 392239 28 18411140208033917672 469060 322 16877940538228889526 474144 1 17678477461169275452 50150288 127 16198476303790224481 5265222 85 16819129052687260941 6004065 56 18270392923401363983 6287921 2 17978525130176012829 > 585.72 11.34 5.59 1.44 14.25 0.67 -0.35 2.39 3.13 -2.14 -0.85 -0.55 0.23 0.3 > 1248.036 > 323.8 > 2 5 10 $$$$