56924668 -OEChem-04262406453D 58 61 0 0 0 0 0 0 0999 V2000 -8.8354 1.0983 -0.7541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -4.7106 -0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -0.5466 1.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 2.8869 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 0.4336 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.9801 -3.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 0.6986 0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -0.3802 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -1.3225 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 0.8365 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -0.6405 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 -0.6550 1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -2.7042 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 -1.3235 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 2.1203 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 1.7516 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 -3.3766 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -2.6934 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -0.1760 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 1.5896 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 1.9565 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 1.0710 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -0.1457 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 0.6557 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3487 1.8047 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5594 0.9190 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 1.0837 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 1.1006 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -0.9912 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -5.3507 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 1.5013 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -0.5904 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1408 1.2859 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9284 1.8334 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -0.1746 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -1.7312 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -3.1876 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 -0.8221 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 2.7912 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.6174 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 1.9840 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -3.2233 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 2.3596 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 0.7841 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7880 2.0941 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1642 0.5138 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 0.1981 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7843 1.7171 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 1.7634 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 -1.9632 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -4.9496 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -5.3177 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -6.4064 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 2.4754 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8448 -1.2598 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8766 2.1363 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3153 2.7247 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 1.4887 -3.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 34 1 0 0 0 0 6 58 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 45 1 0 0 0 0 26 33 1 0 0 0 0 26 46 1 0 0 0 0 27 34 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 56924668 > 1 > 2 150 66 113 44 120 77 124 141 143 179 100 172 175 95 37 161 159 170 75 128 111 16 74 92 32 122 134 136 165 132 55 104 174 68 133 80 123 109 101 99 102 158 50 89 160 42 39 84 157 57 156 137 73 180 70 67 82 88 127 65 166 86 144 106 152 52 119 94 147 110 155 169 103 125 26 149 116 129 146 178 108 139 4 130 142 167 181 69 60 93 151 107 20 173 97 46 83 13 79 140 59 105 117 40 163 118 176 34 22 71 96 11 81 145 17 171 47 72 168 154 91 78 85 98 31 48 61 27 164 18 64 162 138 29 45 177 90 153 114 87 49 25 9 33 131 126 7 12 62 58 135 35 115 30 15 148 14 41 8 10 21 112 28 38 121 54 6 63 24 36 19 76 5 1 53 56 43 51 23 3 > 45 1 -0.18 10 -0.33 11 -0.15 12 0.24 13 -0.15 14 -0.15 15 0.18 16 0.49 17 0.08 18 -0.15 19 0.66 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.23 30 0.28 31 -0.15 32 -0.15 33 0.18 34 0.28 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 58 0.4 6 -0.68 7 0.29 8 -0.18 > 9 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 5 7 8 9 10 11 rings 6 20 21 22 25 26 33 rings 6 23 24 28 29 31 32 rings 6 9 11 13 14 17 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036499FC00000002 > 103.8423 > 45.762 > 10076449 9 18412267264062124529 10369192 42 18335695006482132365 10674148 151 16486966272471307433 10835480 77 17917138512009924440 11007060 377 18060134349755884473 11578821 258 16878218663706974213 11991303 11 18411132563108428855 12166972 35 12031494523611511675 13383668 40 16987744353500623607 13540713 4 17700960304982680610 13782708 43 12174461843719371461 13911987 19 18339911620563312593 1454969 45 18338787937165257609 14790565 3 18199744744171747825 15064981 194 18338529649794234456 15064986 266 18339643459584396946 15131766 46 17023192690612052836 15183329 4 18131347484271689952 15188451 53 10807935968667879138 15444296 7 18040439914258207077 15575132 122 18116422661971075557 15685185 35 17313959648626406116 15849732 13 18113336392945262445 15927050 60 18272359859573302855 16090146 7 18271539636271245913 16992610 120 18341057358290852780 18393751 57 13118291368801032144 19301679 30 9078846211472958280 19958102 18 18270681965836045838 20505436 4 18040428893625651522 21365058 27 18272930506234114911 21792934 111 8214139660148614559 23559900 14 18059847407365050528 23576562 1 18263917895215294037 249057 3 18413386557745224280 25269216 80 18337678640805844918 255183 451 17478602872779315943 27425 322 17821734931781900002 3178227 256 18413671306235835049 3610482 184 18186806911360109310 4258327 124 18114473330912910900 44249763 50 18338221770033671848 44426701 291 14116369858302271479 5265222 85 18412260674669669019 563151 97 18128539250508587713 57035037 87 15647043834450853045 57527306 92 17095520678300097757 58902169 19 18040716996532717990 6669772 16 18200309923108272175 6703917 75 18413394224667587787 6898599 12 18338234994052970006 > 667.25 23.06 4.15 1.74 19.4 7.61 0.63 -19.35 11.98 -3.91 1.25 2.67 -0.78 -1.13 > 1447.46 > 365.1 > 2 5 10 $$$$