60157079 -OEChem-04242409193D 78 81 0 1 0 0 0 0 0999 V2000 2.8932 -2.8064 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -0.4165 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 -0.8083 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.2047 -2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -0.1445 0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 1.8303 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4362 -2.2280 -1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 2.2368 0.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -0.9725 1.5446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 -0.0125 -2.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -2.5503 0.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7527 -3.2970 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -3.5516 0.4878 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3892 -1.5734 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -2.3821 -0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0404 -1.3284 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -2.0406 1.9753 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4517 -1.3588 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -1.7319 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -1.7020 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -4.5234 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 0.0653 2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -1.0254 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -1.3778 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 1.4424 2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 0.4757 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 2.4404 2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 0.5806 -2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 0.8353 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 3.5105 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 3.0899 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 0.9492 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 1.7332 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 1.9689 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 1.4162 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.8848 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 2.2510 -2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 3.7195 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 3.4028 -2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 3.2032 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -3.9145 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 -3.9923 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -4.1531 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -3.0302 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -2.7234 2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 -0.6956 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -0.7984 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -2.3676 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -4.0375 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -5.0754 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -5.2624 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 -0.1253 3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 0.0428 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 -1.5446 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -0.4585 2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 0.6194 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 0.2190 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 0.4280 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 1.4902 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 2.4024 3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 -0.1227 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8184 1.4710 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 0.3470 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.4232 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 4.4675 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 3.5429 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7919 1.3482 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 0.0502 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 1.5791 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 2.8960 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 0.5201 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 3.1405 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 2.0035 -3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 4.6150 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8283 4.0521 -3.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 3.3785 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1637 4.1484 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 2.8346 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 24 2 0 0 0 0 8 34 1 0 0 0 0 8 40 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 27 2 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60157079 > 1.4 > 3 73 10 17 27 41 12 59 70 16 35 54 75 60 43 23 66 32 42 62 20 58 28 46 15 39 21 53 29 34 11 61 65 77 76 45 78 47 7 63 72 55 19 74 56 36 57 68 64 6 71 79 26 31 44 40 38 33 37 4 69 49 67 24 25 9 1 18 5 48 8 80 51 52 2 30 14 22 50 13 > 47 1 -0.56 10 -0.73 11 0.2 13 0.28 14 -0.03 15 0.06 16 0.57 17 0.42 18 -0.29 19 0.66 2 -0.43 20 0.06 22 0.48 23 0.28 24 0.57 25 -0.04 26 0.28 27 -0.15 28 0.3 29 0.42 3 -0.57 30 -0.15 31 -0.01 33 -0.14 34 0.28 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.28 46 0.15 5 -0.56 56 0.37 6 -0.28 60 0.15 65 0.15 66 0.15 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.56 9 -0.47 > 16.2 > 12 1 1 acceptor 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 6 25 27 30 31 rings 6 1 11 13 14 17 18 rings 6 33 35 36 37 38 39 rings 6 9 11 12 14 15 16 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395EC9700000003 > 93.6507 > 60.928 > 10673678 19 18261382382340261071 11479125 193 17676765473956898861 11513181 2 17551519843055189548 11578080 2 17095818658366173538 12156800 1 17632289073229680917 13761468 95 17320460038726637556 15163728 17 18335142028730739062 20764821 26 18340469158446484697 3493558 16 18189876657087072436 4394409 98 18336818797422849484 > 766.26 11.01 5.56 2.95 7.03 0.37 -0.35 -9.94 -5.26 -2.48 -0.26 -0.02 -1 -4.36 > 1620.099 > 425.8 > 2 5 10 $$$$