70362565 -OEChem-04242404063D 38 39 0 1 0 0 0 0 0999 V2000 3.2602 -1.0350 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 1.9824 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 -2.6024 -0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.1152 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8268 2.8191 0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 0.2408 0.7149 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8550 -1.3904 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.1522 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -1.5155 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -0.4869 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -2.1746 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -0.3678 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -2.0556 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -0.3677 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 0.0918 2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 0.6344 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -0.2988 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 0.7447 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 1.7052 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 0.7720 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 1.7740 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.5673 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 0.9716 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 0.1259 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -2.8809 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 0.3326 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -2.6682 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 1.0509 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -0.3301 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -0.5946 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 0.5995 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 -1.0670 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 2.4814 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 0.8148 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 3.5474 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 2.7017 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 1.9432 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 2.7055 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 9 2 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 70362565 > 0.8 > 1 28 100 39 87 49 17 44 59 72 20 101 46 88 110 113 93 74 2 94 97 14 62 38 86 8 95 19 63 85 4 40 36 29 112 65 70 15 80 57 67 22 6 12 27 91 33 83 111 55 24 81 108 104 61 71 90 82 92 50 18 105 25 69 73 106 89 21 107 10 96 98 79 23 68 109 60 78 102 9 35 41 52 13 75 3 58 34 32 77 56 5 84 43 47 51 42 11 16 64 54 30 76 26 7 99 31 37 66 45 53 48 103 > 30 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 0.28 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.57 5 -0.53 6 0.34 7 0.09 8 0.08 9 0.4 > 6 > 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 14 16 17 19 20 21 rings 6 7 8 10 11 12 13 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0431A5C500000001 > 70.1768 > 30.454 > 10378564 45 17703513195168343486 10498660 4 17846493691196384617 10670039 82 18342464707874321148 11056379 131 18198624521980354215 11089746 13 18201988911643970106 12390115 104 18336276720356391446 12596602 18 17603585235870930705 12839892 36 10881668127104431144 12892183 10 15357967932929011478 13551218 46 8214145166080572697 13583140 156 13984931983038473814 13675066 3 14201388379033231018 1420 369 8574424335649666081 14251751 18 7997974557198836540 14251764 30 11167355354916325269 14251764 38 18197213865530543056 14251764 75 18054800485859284401 14528608 73 18272647952392112900 14576447 43 10087631624598098954 14739800 52 18058142008695037138 14790565 3 18261678163869177396 14840074 17 17967258593472156989 14848178 96 18410854352364294216 15163728 17 17988095421149939103 15209294 21 18334853922266351303 15238133 3 18340758322042091168 15342816 4 9511462260266967130 17780758 139 11386353859763066423 193927 3 9078823130465772113 19784866 135 10953462925326234015 19784866 140 12535631565629110183 20626108 58 9655582894377165118 20645477 70 13901912254335385726 20739085 24 17530969038623861406 21637258 2 8142078741768764561 22950370 63 9871746909892862203 23557571 272 18059018401035350767 23559900 14 17559108770514631567 245318 6 17678474162529351756 268830 7 18040702689290130066 270888 7 18408887330019910709 2748736 6 18337380531774464781 2838139 119 18059282219243011656 341906 21 18272362096764902002 3472631 163 18413110554334958717 34797466 226 17560806588271098268 351380 3 9871749100273552485 4259306 186 11887954358435910264 445580 204 18339926017441479308 474 4 18260829301873474203 5104073 3 17676764357697262562 59682541 52 16701744843671103956 6034566 193 17460334362850499852 633830 44 18408318891668250910 636775 72 18122905593562602016 76465 3 9943812179411913922 7808743 9 18411979161275564657 7970288 3 9655282727455421117 960060 61 12823291329938034506 9981440 41 18342170051796291699 > 423.4 14.45 2.71 1.26 5.19 0.57 0.27 13.39 -1.01 -0.76 0.11 1.03 0.06 -1.91 > 902.526 > 235.6 > 2 5 10 $$$$