46791653 -OEChem-04192417033D 51 53 0 0 0 0 0 0 0999 V2000 1.7337 -2.1121 -1.0976 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -1.9405 -0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 0.4678 2.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 2.4252 -1.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 -3.3617 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 0.8418 1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -0.3152 0.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 -1.5381 0.5328 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 0.1611 -0.6442 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 -0.1258 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.8047 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 0.2086 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 0.9719 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -0.8891 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -1.2410 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5832 -0.7219 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 1.6367 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 0.4722 1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 -2.5271 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 0.3864 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 -3.0302 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 -2.9656 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 1.3735 2.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1717 -1.0454 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 -2.2476 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 1.0210 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 2.2427 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 3.2854 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 4.1650 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 3.5971 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 1.6936 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -1.6168 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 -1.3240 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 2.4424 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 2.1166 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 1.0254 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9811 0.1280 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 1.4280 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4219 -0.2517 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -3.4437 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -3.8112 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 -3.7211 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 1.9518 3.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 0.7895 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 2.0948 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -1.2339 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 -0.9115 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 0.3866 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 3.4014 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 5.0961 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 3.8858 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 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 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 46791653 > 1.4 > 1 13 96 118 72 65 79 86 21 34 93 24 69 111 104 115 15 18 102 83 92 16 114 50 84 119 121 64 5 107 82 6 99 46 55 71 88 27 42 109 106 80 52 62 51 19 66 78 49 97 67 35 113 101 33 36 74 110 29 85 116 54 103 94 12 37 17 98 68 28 120 57 77 40 48 31 45 14 61 117 75 63 44 81 39 38 43 91 32 3 89 90 108 20 105 87 73 56 25 41 4 95 22 23 112 60 76 100 47 58 70 53 11 59 7 9 26 10 30 8 2 > 38 1 -0.08 10 0.12 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 0.44 16 -0.15 17 0.14 18 0.57 19 0.05 2 -0.43 20 0.14 21 0.46 22 -0.11 23 0.06 24 0.36 25 0.66 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.01 31 0.15 32 0.15 33 0.15 4 -0.28 42 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.24 8 -0.57 9 -0.73 > 10 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 8 15 19 22 rings 5 4 27 28 29 30 rings 6 10 11 12 13 14 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C9FBE500000001 > 86.8143 > 40.598 > 100830 39 18409167697517090358 10165383 225 18200324221286073993 10670039 82 18410291427990759734 12107183 9 17900810557873318602 12422481 6 17975952299465288922 12596602 18 17022902389008108667 12788726 201 18260260888774582210 13008946 170 13349172576301406968 13402501 40 18201714068307715739 13773456 30 17684355171275088157 14117953 113 18411415121144184133 14251751 93 18410009897111045261 14251757 5 18409731797936210256 14347329 18 18412260623631202034 14363568 33 17760097611192507185 14713325 29 18410018748970297687 15001296 14 18189054346822676285 15021287 119 17749105548710288850 15183329 4 18408325493180392070 15297060 5 18342182133296123649 15604295 49 18199468952323739380 15961568 22 18410296930229195999 15975801 100 18113892711548722148 17921350 177 16884682528502790461 19611394 137 17826526749532550771 21033650 10 18263950794553654158 21857420 4 15615483756844379071 21859007 373 18201145625539255952 23536364 44 17631743672855145712 25223398 141 18411131424978745840 3493558 16 18260839210616227646 354706 35 17980177722381897829 4197921 191 18259704501984746182 469060 322 18266761228005469491 508706 21 18340204086002248295 5252454 2 18198906916416877417 550186 7 18342740701971655023 6700243 42 17552961641484910879 7808743 9 18336827489977584245 > 576.95 13.28 4.51 1.72 9.78 1.36 0.9 0.82 -2.69 -7.51 -1.47 1.01 0.89 0.21 > 1218.276 > 324.8 > 2 5 10 $$$$