5019487 -OEChem-03282415383D 48 50 0 1 0 0 0 0 0999 V2000 -3.0556 2.2336 0.2715 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 -0.4240 -0.5953 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 3.2437 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 1.8620 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8874 -0.8439 -0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 -1.0086 -1.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 0.8308 0.5376 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7141 1.0811 0.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -0.5045 0.8428 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -0.2840 -0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9195 -1.0314 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 0.0455 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 -1.1614 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -0.0978 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 2.7227 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 -1.8488 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 -1.2912 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -1.2507 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 0.9205 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 3.9879 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -2.6611 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 -2.1036 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -1.3851 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 0.7863 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -0.3665 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6990 -2.7885 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 1.3372 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 0.1033 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 -1.3922 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -1.8642 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.8746 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 1.9441 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -1.7594 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -0.7807 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -2.0695 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 1.8290 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 4.2716 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 3.8549 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 4.8201 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 -3.1950 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 -2.2054 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -2.2956 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 1.5869 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5723 -3.4217 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -0.0195 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.5375 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 1.7036 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 1.8084 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 9 25 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 5019487 > 0.8 > 3 32 142 176 148 180 179 27 114 41 131 183 159 138 115 127 172 46 87 59 60 57 100 155 23 104 36 137 153 158 25 58 29 22 145 123 72 83 37 52 162 113 119 109 91 140 160 97 20 69 76 71 167 65 61 151 116 166 26 30 181 44 85 185 163 110 139 62 186 178 6 108 16 39 48 82 143 28 66 45 169 173 73 96 147 19 107 15 187 128 33 175 136 68 81 132 154 94 89 184 152 146 75 18 150 103 165 21 168 10 31 70 98 35 170 149 121 182 93 130 63 78 95 42 49 105 102 134 133 9 120 24 67 156 177 141 74 106 171 51 43 161 56 112 77 64 122 79 90 8 118 88 126 54 55 117 47 157 17 124 125 144 2 129 101 5 11 34 38 164 53 86 1 99 174 7 135 92 13 40 12 111 4 80 14 84 50 > 36 1 1.33 10 0.5 11 0.06 12 0.3 13 -0.14 14 0.09 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.33 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.2 26 -0.15 27 0.11 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.42 5 -0.65 6 -0.65 7 -0.51 8 -0.43 9 -0.76 > 6.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 5 7 8 10 11 12 rings 6 13 16 17 21 22 26 rings 6 14 18 19 23 24 25 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 004C975F00000003 > 66.9629 > 45.709 > 10595046 47 18186519900170326738 10670039 82 18334576845910898556 11045515 52 18263349452129900533 11056379 131 18413672400576801495 11101153 10 18188214315886778700 11315621 246 18342736364086490230 11497681 19 17630317773487819631 11524674 6 15410619219656510871 12403259 415 17989199370037893496 12616971 3 13830129525061089362 12788726 201 18187915192989402971 13540713 4 18129357419549453592 13631057 29 18410571799266669187 13673619 4 18130789009547701067 13690498 29 18341893004434139884 13782708 43 18202565107414078478 14294032 229 18190460464024922029 14347332 77 18342459265918336876 14508225 48 18263632005096202749 14556957 393 17894636971702070621 15021287 119 14117516558213780602 1577012 14 18113339675038533786 15876981 60 18041003920636621829 16087824 20 18335977560187048869 17844677 252 18413109476788706160 1813 80 18267593575545125871 18608769 82 18342741827316129674 18927931 339 18341612637970844327 19427546 20 18334573512763270733 20101258 96 18335142020663102209 21150785 3 17968096473663140734 21236236 1 18410575076221013011 21267235 1 18272373117493189010 21424621 283 10810161345769673279 21641784 216 18260555557949017605 22393880 68 18272082769688622530 2297311 6 18413109489299139483 2303208 19 17704355472572798010 23081809 10 17821728300525948578 23175994 123 18042678585311662695 23522609 53 17914084068375750688 23559900 14 18131340887112564496 249057 25 17458346338980649964 255183 451 17977659038112507199 2747138 104 18265337381178466163 283562 15 18334570236004105731 34797466 226 17632026359788340804 350125 39 18413390951190488352 4258327 124 17968385541804960381 46194498 28 18201722903424747740 497634 4 18040431088031646846 5104073 3 18272359842076091794 59755656 215 18273213080005054599 6700243 42 17985015680923504884 7237137 82 18411420604910416660 > 524.93 17.2 3.58 1.39 27.34 3.45 -0.27 -8.45 -3.6 -7.63 -1.18 -0.3 0.37 0.42 > 1085.856 > 301.6 > 2 5 10 $$$$