71521927 -OEChem-04232405513D 54 57 0 0 0 0 0 0 0999 V2000 2.2670 2.1920 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 -0.2590 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3533 1.3384 0.5472 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0514 3.0001 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 0.0479 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -1.7385 0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 1.6579 0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 1.5464 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2260 1.7917 0.2339 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0290 0.5070 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -1.2936 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 0.5167 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 1.0103 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 1.2269 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -0.8348 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -2.2716 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 1.3907 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 -1.3034 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 0.9097 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -0.4359 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -2.5196 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -2.9474 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 0.8684 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -3.4436 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 -3.8713 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 1.0934 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -4.1195 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 1.8977 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 -0.1755 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9397 1.4331 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3911 3.2612 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1286 -0.6402 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1896 0.1641 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 1.2008 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 -0.3110 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 0.5770 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 2.1211 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 2.4385 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -2.3518 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 2.5761 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2521 -0.8464 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 -1.9983 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -2.7608 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -3.6358 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 -4.3971 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 2.4764 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -4.8384 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 -0.8603 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7784 2.0463 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7793 3.2020 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3290 3.7559 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 3.9009 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3247 -1.6282 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2102 -0.1978 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 7 40 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 46 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 48 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 71521927 > 1 > 1 53 28 33 48 8 49 2 5 7 35 9 27 25 20 57 32 4 41 3 15 54 12 14 55 23 31 38 18 62 40 47 13 50 24 19 30 37 45 10 58 11 17 22 56 21 43 16 61 59 42 60 36 51 52 34 6 26 46 44 29 39 > 47 1 -0.57 10 0.3 11 0.42 12 0.09 13 0.54 14 0.3 15 0.18 16 0.09 17 -0.15 18 -0.15 19 0.13 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.69 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 -0.14 29 -0.15 3 -0.52 30 -0.15 31 0.14 32 -0.15 33 -0.15 38 0.15 39 0.15 4 -0.52 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.42 53 0.15 54 0.15 6 -0.63 7 -0.73 8 -0.55 9 0.91 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 7 donor 1 8 donor 6 12 15 17 18 19 20 rings 6 16 21 22 24 25 27 rings 6 26 28 29 30 32 33 rings 6 5 6 11 12 13 15 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0443568700000001 > 101.8605 > 55.983 > 10 15 18333732420337266249 10076449 9 8286202755928722962 10835480 77 18264766559610410869 11136131 41 18261951847844408667 11421498 54 17345193299089408739 11578080 2 17630311164129127058 11719270 70 18340202999438948903 12522641 33 18271810094683339215 12539765 74 17917157099989766045 12838862 33 18338503210006955257 12925494 130 18126840728334812056 13150687 139 18271813397450048806 13692114 37 18201145642113256055 14068700 686 18267867168940941245 14394314 77 18412827993343808913 15849732 13 18259705601211472420 16992610 120 18336560382526316108 18681886 176 18408037425001893713 19315958 150 18412829097281629472 21133410 90 17345759740840705675 21197605 99 18410299120873967603 21521721 280 18343867705958866305 22224240 67 18408322176874561793 3178227 256 18412553119578598353 4073 2 17894921728423970577 4258327 124 18116164427331357580 4340502 62 18412265008560624727 4403749 210 18408600388261657487 5171179 24 17341803779402500416 5486654 2 18272653445613054048 5758199 1 18273498961828863153 6327066 14 18412543214787875454 99344 41 18335420145464568857 > 630.74 22.42 4.25 0.96 9.52 3.76 -0.13 -20.51 3.42 0.53 -1.04 0.31 0.49 0.77 > 1378.066 > 340 > 2 5 10 $$$$