60580158 -OEChem-03292400423D 60 63 0 0 0 0 0 0 0999 V2000 4.2663 2.8237 0.9797 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 4.2446 0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -3.3850 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 -3.1381 -0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 -0.8498 -0.5323 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2914 -3.2231 0.8382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 2.0900 -0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 1.4783 0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 -1.7072 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -1.6402 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1938 -2.4338 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 -2.3657 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -0.1589 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -3.9122 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 1.0541 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 1.0096 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 2.2229 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 2.1339 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 3.3472 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 3.3027 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 3.1109 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 2.7481 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 1.4040 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 0.2299 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 3.6175 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 -1.0279 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 0.3536 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.1619 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -2.0382 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 -0.7805 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -3.4245 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -2.9243 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1220 -1.0975 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9773 -2.4409 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 -2.3738 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 -0.9945 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7538 -1.7028 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9274 -3.0953 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -2.9772 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 -1.6299 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 0.2008 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -0.8338 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 -4.5355 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7836 -4.5850 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5514 -3.2138 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 0.0979 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 2.2702 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 4.2567 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 4.2133 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 1.2021 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 4.6479 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -1.0747 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 1.3044 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5475 -0.6089 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 -4.4734 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -2.8824 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -3.0850 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 -3.9046 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 -2.5142 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2933 -2.3164 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 21 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 22 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60580158 > 1 > 2 83 120 74 35 53 95 24 70 51 92 121 55 88 105 52 50 89 90 60 104 75 42 49 94 61 82 43 86 115 37 58 107 18 54 34 117 109 67 77 135 110 87 11 79 84 102 68 78 45 62 46 23 127 93 69 6 41 31 28 108 128 98 114 129 66 8 100 96 26 133 7 40 131 81 32 130 113 25 85 39 44 30 73 91 80 38 106 20 126 122 10 65 124 15 132 22 111 125 64 118 72 3 56 103 119 19 101 112 1 57 123 48 76 63 12 27 99 59 97 134 33 71 17 116 5 47 21 36 29 13 16 4 9 14 > 41 1 -0.08 10 0.27 11 0.27 12 0.27 13 0.41 14 0.27 15 -0.14 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.72 22 0.14 23 0.33 24 0.05 25 -0.11 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.28 32 0.28 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.81 7 -0.55 8 -0.57 9 0.27 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 1 8 acceptor 5 1 8 22 23 25 rings 6 15 16 17 18 19 20 rings 6 24 26 27 28 29 30 rings 6 5 6 9 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039C613E00000002 > 101.2474 > 55.829 > 10119406 146 18410003309828881221 10169797 241 18131074870224110772 10622 236 16984582261101367533 10677351 27 18198641963999934980 10864689 126 18261103072423148035 11315621 136 18408319978247172604 11387372 6 18334583426244167577 11408170 108 18119813771724869907 11409948 8 18271231825763118080 117089 54 18411141337620723039 12107183 9 17842842122734506849 12342043 65 18335977688170884589 12841400 136 18410288112249990711 13383661 66 18189905403772709379 1361 4 18409447028756877012 1361 87 17822295746978021195 13782708 43 18260543433171775448 13989917 61 18121782995852321731 14211702 104 18336820974496651513 14420673 8 18270115704336739005 14429380 30 18341047407431662030 14930077 153 7853572367394130057 15152005 304 18056204566540033534 15320467 1 18412819209476442182 15347590 135 17772740796295173632 15351339 4 18041831805779857899 15510800 12 18335695083015758611 17492 89 18413101779717422221 17909252 39 18411135861379126712 19301676 85 17980190895346930607 19611394 137 18410860949107870783 20721686 56 18410850001942660327 21095086 4 18335707177939615139 229767 8 18410859875502670407 23424784 1240 18337951302456604697 23559900 14 18270103639863742952 25269216 80 16081092585097144495 2835820 90 17823707558520853267 3004659 81 18191021197917233804 354706 132 17677055616319537406 3862424 121 18187941623832955439 3991529 202 18265915695474792699 404807 78 17970921174716354838 4073 2 18409444773894135760 42767 28 18187071833353246963 437795 163 18337393747868284982 437795 96 18118685658743610707 439807 62 18409449176461863557 4435113 14 17751649986015537139 4756088 132 18339347686446150623 484989 97 18411140213146399946 50009960 94 18117248438269168826 5104073 3 17917709115157684737 54583773 228 18408328788168972484 6422251 121 18335134315460131307 6431902 208 18412538786671097892 6698420 124 18198054769532471961 6700243 42 17458887311075273933 9980921 52 17700392948857791031 > 624.86 22.21 6.54 1.14 2.52 0.31 -0.16 -28.13 0.39 0.74 -1.67 1.82 -0.42 5 > 1326.488 > 352.3 > 2 5 10 $$$$