49842897 -OEChem-03292401293D 52 55 0 1 0 0 0 0 0999 V2000 1.6429 1.1804 1.2717 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 0.4662 1.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 2.2224 1.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 1.6514 -1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 1.7801 -0.1976 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8973 1.0920 0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 -1.4161 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 2.6281 -0.1514 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0660 3.7799 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 2.4054 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 3.2387 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 1.7391 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -0.0192 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -1.1887 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 0.2491 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 0.1757 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -2.1092 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 -0.6619 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -1.8395 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -0.3948 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -0.1552 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -3.2868 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -1.0563 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 -1.2961 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -2.5648 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -0.0590 2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 -3.5238 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 -1.6268 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 -1.4103 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 3.0254 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 4.1298 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 4.6332 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.6480 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 3.0501 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 2.6063 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 4.0323 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 1.2862 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 1.1610 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -0.4570 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -2.5459 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 0.2478 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -4.0259 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 -1.7502 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -2.6945 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -0.4083 2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 1.0203 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 -0.5371 3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -4.4287 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9297 -2.3295 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -0.5708 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -1.6571 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8724 -2.2823 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 49842897 > 0.8 > 1 81 129 40 53 111 65 74 62 98 164 131 121 144 41 49 30 34 28 35 87 63 102 97 138 64 33 51 152 149 165 27 122 160 6 153 115 143 133 161 120 59 58 85 123 158 106 134 37 150 151 92 71 4 127 31 12 10 137 61 162 15 139 42 23 17 84 107 86 5 16 163 142 46 88 26 135 100 91 77 132 50 140 130 25 75 95 119 99 145 21 18 38 155 29 73 110 2 167 7 104 80 166 90 157 44 11 89 54 96 36 146 76 136 56 52 109 3 128 148 141 22 60 117 147 72 20 45 9 57 39 69 154 48 67 112 66 101 126 108 83 13 70 79 114 68 93 8 159 113 78 105 116 24 94 47 55 19 124 14 125 32 103 156 82 43 118 > 36 1 1.45 10 0.36 12 0.57 13 -0.01 14 0.31 15 -0.15 16 0.12 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.16 26 0.14 27 -0.15 28 -0.15 29 0.14 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.42 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 13 14 15 17 18 19 rings 6 16 20 21 23 24 28 rings 6 7 14 17 22 25 27 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 02F88AD100000001 > 77.0699 > 45.725 > 10076449 9 18130796634185711654 10675989 125 16539590346112308775 11477941 20 17466550770008973798 11488393 25 17896621646088466692 11828532 37 16952267632158377019 12363563 72 18113624469133394985 12553582 1 18263947495543783215 12596602 18 16702297987908220267 13402501 40 18409728447862258595 13544653 18 18342179921013108144 13583140 156 17131822136753680561 14747281 78 17241028948024408239 14863182 85 18267302217263442036 17138139 8 16980384476536801735 17357779 13 18334009476014077795 17492 54 18041576835594346180 1813 80 18262819379512859097 19315092 285 17489008475188837975 20600515 1 17313396586380836205 20645477 70 17970063555573018445 20775530 9 18196381316190200686 21304303 282 16662890206926066324 21315764 371 17628912623745121121 23557571 272 18043250137314425268 23559900 14 17749382728435269789 3737641 26 17986965050588654582 4280585 95 17968087604070247944 437795 70 18118100525858683749 44802255 64 15220104809093794412 46194498 28 18041555970621928071 463206 1 18128529552287654023 469060 322 18196063677736343358 5309563 4 18409727361430289415 6287921 2 18271253797528854911 6669772 16 17756730872213468124 6913067 236 18339909451246067346 > 568.1 9.94 4.21 2.1 6.38 1.18 -0.64 -7.48 -0.47 -3.01 2.64 1.82 0.53 0.54 > 1227.927 > 312.7 > 2 5 10 $$$$