69357455 -OEChem-03292404383D 55 56 0 1 0 0 0 0 0999 V2000 1.4166 3.6264 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -2.0012 0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 -0.7028 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 1.7805 0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -1.9317 -0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 0.3799 0.6017 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5125 0.3929 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 1.4747 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 2.5207 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -0.5646 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 2.4258 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.5413 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -2.7351 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 1.6138 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -3.9702 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -2.7807 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 1.9680 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 1.2659 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -0.0505 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 1.9173 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 -0.7157 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 1.2520 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -0.0644 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -2.5940 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 0.0344 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 0.1208 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -0.5645 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 0.7069 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 1.8758 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 1.0765 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 3.2318 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 3.0804 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -0.2178 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.4798 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 -2.5028 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -1.9922 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -3.7446 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 -2.2877 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.7769 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -4.3116 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 -4.0501 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -4.6699 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 -3.3584 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.7969 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -3.2883 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.8311 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.5423 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 2.9437 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3508 1.8201 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -3.6103 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -2.0699 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 -2.6906 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7403 -0.6256 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8454 0.3026 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0382 0.9044 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 3 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 69357455 > 1 > 1 13 5 69 20 87 11 57 59 68 47 53 73 117 122 110 114 45 48 26 36 42 17 112 67 75 76 10 104 43 34 83 4 84 30 32 49 52 63 70 29 9 12 40 96 115 66 118 102 3 23 107 108 95 37 18 7 58 14 124 77 56 54 61 72 15 64 93 44 121 21 27 71 39 41 35 101 62 24 113 74 127 128 2 50 86 103 8 65 28 125 79 25 46 6 16 51 33 55 91 38 120 100 82 129 89 78 105 109 94 123 119 80 106 90 22 111 81 60 19 85 126 31 97 98 116 92 99 88 > 26 1 -0.57 10 0.27 11 0.62 12 0.27 13 0.27 14 -0.14 17 -0.18 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 3 -0.36 39 0.15 4 -0.66 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 0.3 9 0.3 > 10 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 4 6 7 8 9 rings 6 18 19 20 21 22 23 rings > 25 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 04224F8F00000001 > 80.2941 > 30.451 > 10616163 171 18192150614468154209 108634 29 18334303062825411458 11421498 54 17418100897278222888 114674 6 18408042901127095186 11488393 25 18129117649596509302 12107183 9 17910119006260788697 12166972 35 10809332343665667772 12553582 1 17835531418575955642 12596602 18 15913039992937832073 13150687 139 18117016562276666204 13402501 40 18335983142135252738 13533116 47 18202001028089642649 1361 2 18272647948651488719 13617811 41 17603589625934077813 14251757 17 18334573504141518817 14617045 38 18409172138101992773 14659021 117 16326265745912889774 14863182 85 18413112762570647620 14931854 50 18116723910618592646 15003188 105 18262799549786581454 15338160 23 16760810918107544304 15635459 17 18340775861876254598 18681886 176 18266176318011266528 1979834 28 18130499782466036384 19930381 70 18264202509464639371 20645477 70 18343019960829214132 21133410 32 16667741368836444842 21197605 99 18195810906047449723 21279426 13 18264483993564132205 21285901 2 18187640293386336069 21344244 181 17703244983520219964 22224240 67 18200864197565112224 22956985 138 17973992961524000578 23559900 14 18339074865795463608 239999 70 18341333306087758470 3004659 81 18114178631848018288 314173 41 18409453544343370020 3298306 158 18339927120445675692 33824 294 18412259532746496816 3680242 22 18188203204531493098 4093350 32 17775008960292295343 4280585 95 18050288064532149910 463206 1 18198336449980569839 57359948 33 17603862261409112253 59755656 215 18407759256917541269 6433294 58 18408321055898848610 6823239 73 18340774737006279622 9709674 26 18410013234463943477 > 486.92 12.34 4.44 1.16 14.36 1.91 -0.46 -0.21 -0.25 -4.96 -0.01 -0.86 1.15 1.64 > 998.465 > 284.6 > 2 5 10 $$$$