67595835 -OEChem-04262402453D 77 80 0 1 0 0 0 0 0999 V2000 2.7340 -1.7052 1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 -1.3634 1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 1.0026 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 1.1736 0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 1.0718 2.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7700 0.4815 2.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 0.3860 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.4790 -1.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5080 1.6362 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.1287 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 2.1089 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 1.2807 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -0.0739 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -2.0091 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 0.9448 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 2.4135 -2.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 3.3252 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -1.0106 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 3.6321 -2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 4.0789 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 0.4501 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -0.2356 -2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -2.5702 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 -2.8239 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 0.8124 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 0.1266 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 0.6507 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -3.9462 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 -4.1999 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 2.4781 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9566 0.3012 2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 -4.7610 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 -2.8681 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 0.8970 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -3.4737 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2869 0.6147 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9556 1.7981 2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0248 -0.2737 2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 -0.2978 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 0.6298 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 2.3060 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 -0.0916 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 1.5557 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 2.0824 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 3.6835 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 4.2360 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 5.0289 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 0.5967 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -0.6435 -3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -1.9486 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -2.4434 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 1.2415 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -0.0023 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -4.3830 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -4.8344 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6818 2.5665 3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 2.9514 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 3.0596 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 0.6420 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5880 0.3772 3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -0.7632 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -5.8321 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -2.5817 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 -3.5935 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 0.0731 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 1.8415 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -3.7446 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 -2.7502 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -4.3667 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8359 1.3778 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4387 -0.3215 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0126 2.3488 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 1.6887 3.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6775 2.4141 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8786 -1.2837 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8169 0.2164 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3734 -0.3946 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 33 1 0 0 0 0 2 18 2 0 0 0 0 3 27 1 0 0 0 0 3 34 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 32 2 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 M END > 67595835 > 1.2 > 1 66 136 39 43 125 2 127 68 14 142 131 98 34 80 50 23 99 123 103 6 96 97 22 113 16 138 63 128 45 104 88 107 56 35 121 106 109 30 52 92 42 141 84 95 73 101 25 20 110 124 140 91 40 15 59 26 137 116 144 83 47 32 76 79 31 74 139 57 21 82 13 10 49 112 37 94 36 102 134 61 115 90 93 48 53 11 77 86 117 18 44 71 51 120 111 67 12 28 3 145 29 72 143 118 129 4 19 78 62 9 105 133 24 5 27 17 132 46 135 64 146 75 100 60 69 89 7 38 70 8 114 54 87 119 85 122 58 108 81 55 33 126 130 41 65 > 49 1 -0.43 10 -0.24 11 -0.15 12 0.26 13 -0.14 14 -0.14 15 0.27 16 -0.15 17 -0.15 18 0.81 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.27 31 0.27 32 -0.15 33 0.28 34 0.28 36 0.27 37 0.27 38 0.27 4 0.05 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.81 62 0.15 7 -0.18 8 0.47 > 13 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 5 4 7 9 10 11 rings 6 13 21 22 25 26 27 rings 6 14 23 24 28 29 32 rings 6 9 11 16 17 19 20 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04076E3B00000001 > 114.4374 > 45.764 > 10169797 241 17824572745639236035 12047536 79 18123185711439806713 12788726 201 17695054892428661583 13140716 1 17972855224323130588 13782708 43 15936400122650796321 14840074 17 18117251775848634052 15297060 5 17988352754247393474 15448158 6 15430301525739445344 16090146 7 18050256426959185502 20739085 24 18265604403943140140 21781055 127 18130525088435274800 23559900 14 18265068942271166735 484985 159 7964023532303757923 57527358 35 17056658603415281312 57527573 199 17632292423531051136 6679774 75 18260275165779208334 > 749.47 16.32 5.29 3.39 38.84 4.34 0.78 -10.75 22.54 -6.87 -2.96 -0.7 -0.97 -2.07 > 1597.283 > 420.6 > 2 5 10 $$$$