60353353 -OEChem-04192400253D 40 42 0 1 0 0 0 0 0999 V2000 3.3347 -2.0375 0.1950 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 1.8313 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 -0.7061 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 0.2064 0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -2.2671 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -0.9460 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 -2.4369 -0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2204 0.6362 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -0.2358 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 0.8613 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -3.8706 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.3033 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 1.1104 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 2.0216 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 0.3078 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 2.5359 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 1.6783 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 0.5986 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 1.1859 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2047 0.1775 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -0.9543 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -3.0844 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -2.3757 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -0.9539 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1825 -0.8256 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -1.7752 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -4.5967 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 -3.9958 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -4.1287 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 0.3494 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -0.7365 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 2.1614 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 1.0973 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 2.7530 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -0.3383 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 3.6080 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 2.0706 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3139 2.2121 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2296 0.2644 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9459 -1.9623 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 60353353 > 0.8 > 1 172 125 161 46 21 152 119 63 55 48 57 45 90 166 38 35 137 59 72 75 91 102 155 170 30 132 39 13 92 66 158 129 130 145 2 134 26 20 123 83 70 60 167 49 69 143 25 118 41 68 34 142 71 147 78 47 17 11 62 67 149 95 7 65 33 98 162 154 169 8 61 122 27 42 9 87 109 93 174 124 10 100 111 4 54 128 64 6 138 18 15 14 52 24 58 173 127 81 5 84 107 12 153 79 96 156 3 94 28 141 99 163 51 105 165 144 135 101 32 74 23 76 29 117 88 40 146 50 22 115 108 131 77 168 16 31 121 106 110 151 56 53 73 133 112 37 82 139 150 113 148 171 19 114 104 36 136 89 140 44 126 120 85 80 103 43 160 116 97 86 157 164 159 > 26 1 -0.33 10 0.57 12 0.06 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.04 19 -0.15 2 -0.57 20 -0.15 21 -0.01 3 -0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 6 0.3 7 0.23 8 0.12 9 0.1 > 5 > 5 1 2 acceptor 1 3 acceptor 5 3 18 19 20 21 rings 6 8 9 14 15 16 17 rings 7 1 4 5 6 7 8 9 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0398EB4900000001 > 62.0464 > 25.377 > 10411042 1 17834114148220472034 10595046 47 18341612637970831249 10693767 8 17987807294060711118 11421498 54 17917717872484406713 11545043 162 13470399020299281693 11961588 58 17677638461252265014 12107183 9 17623580744165182089 12166972 35 11386367045650138999 12236239 1 18131071541318643641 12592029 89 18341613702779660306 12596602 18 16988840614149015747 12730499 353 18409738382221347506 12788726 201 17059785421015553897 13009979 54 17343225117267307706 13167823 11 18342455924723729429 13533116 47 18201996591783804795 13836976 161 18408044030856162972 13911882 115 18334870441269877723 13955234 65 18412823564646646362 14528608 73 18410855490441119133 14790565 3 18267305524124444580 14863182 85 18334584542070300094 15196674 1 18408884023512030955 15250474 111 18201705268078488855 17349148 13 12973885884159549237 17834072 33 18413107269038365769 17844677 252 18339085870040181401 1813 80 17240492360343132829 20028762 73 18343579621154873494 20645477 70 18408885105337244474 21033648 29 13263223575884246853 21054139 6 18271516615320580415 21197605 99 18264213693496531979 21344244 181 17845953883012610054 21344244 246 18199762366866292174 21521721 280 18199754802505308416 21623969 137 18261968426654567219 22182313 1 18118149028265077738 23557571 272 16009022827157979375 23559900 14 18197489624189911195 239999 70 18335983064857873211 3060560 45 18411703184326374444 335352 9 18408606985721691084 33824 294 18408321081958445304 38695281 34 18343021116165244127 4073 2 18041285447838248083 42630746 31 18411699881095642358 4340502 62 18272364304726329536 465052 167 17894909620647522840 474229 33 18335419118434674081 495365 180 18271519901266000048 5104073 3 18334013853039771721 59755656 215 18334017176890426740 6025842 7 18412825767785514278 8272917 22 18341335504688741460 9709674 26 18335707092229985003 > 419.3 12.26 3.22 0.86 18.86 2.49 0.09 -3.38 -0.33 -4.08 -0.77 -0.09 0.28 -0.04 > 875.584 > 237.2 > 2 5 10 $$$$