60193743 -OEChem-04242404243D 63 68 0 1 0 0 0 0 0999 V2000 -6.8301 0.3687 -0.2500 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -4.0239 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -2.7721 1.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 4.7367 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -2.5512 0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 0.5841 0.9693 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -0.0085 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9764 2.1559 -0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -0.2135 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 -1.7073 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 0.2283 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -0.0803 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 0.6326 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 -2.1754 0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2517 -0.6860 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 -4.4897 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -0.2972 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 0.3623 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -5.2950 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -4.0704 -2.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -3.6734 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 1.5224 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 1.3391 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -2.7184 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 0.3946 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 2.8358 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 2.3954 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 3.9019 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 3.6832 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 1.0605 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0683 1.6317 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 2.4817 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 4.4473 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -1.7616 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 -2.1476 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -0.7819 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 0.9222 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 1.7020 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 0.4526 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -2.5855 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -4.9498 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -1.3507 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -0.0889 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 1.0528 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -0.6533 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -5.2454 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -6.2594 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -4.2109 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -3.1974 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -0.4352 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -3.7374 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 -2.0963 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 0.8755 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 -0.6701 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 3.0380 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 2.1579 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 4.9085 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -3.1251 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9602 1.6901 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 3.3615 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1337 4.0304 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 3.8115 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 5.3986 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 21 2 0 0 0 0 3 24 1 0 0 0 0 3 58 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 30 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 40 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60193743 > 1 > 1 21 26 19 15 28 31 6 32 23 35 10 8 34 13 7 18 4 25 36 9 14 27 29 38 3 22 16 24 33 11 5 20 37 30 12 17 2 > 42 1 -0.08 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.27 18 0.27 19 -0.2 2 -0.57 20 -0.2 21 0.63 23 -0.15 24 0.28 25 0.45 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.2 31 -0.11 32 0.08 33 0.28 4 -0.36 41 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 7 0.03 8 -0.57 9 0.18 > 8.2 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 30 31 32 rings 5 7 11 15 22 23 rings 6 22 23 26 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BCF00000001 > 76.8914 > 66.148 > 10190206 1 17906446980609313703 10411042 1 17974283223528889122 10673678 19 18409729565154856485 11069576 57 17987512611826851879 11763715 3 17332271713701598047 12608794 3 17606927777184586178 12788726 201 17698718434712195487 13540713 5 17974273628962067040 13617811 41 18194970643742526726 13911987 19 18270411610767554881 14294032 229 17977394050860598305 15324884 4 17826548653163126616 15420108 30 18192415588766478984 15439362 3 18335136514219765804 15444296 8 16975062324408538423 15484559 13 18338517439186459230 15664445 248 18196943166805743046 16120349 189 17970913486229776788 16989378 47 17344359847648062583 17899979 129 18336552638041683597 17980427 26 17386828651621264362 18365409 1 17702641363699312734 21033648 144 18261686973116088017 21033648 29 17167587094570337545 21857420 4 17614274464329949932 22121540 332 17749387053483246604 23522609 53 17916880032837112881 23559900 14 18263357002534740201 23929065 36 17336171037474512168 24771293 8 18127406744667490322 24941158 1 18192699060786548933 25222932 49 15838975696212094239 3388396 114 15956693095610963045 34797466 226 18262514789977112165 376196 1 18260830427460718513 38695281 34 18339364161907841148 4017518 198 18131072632968610398 4353968 344 17044583908337922284 46194498 28 18264201423380901133 5080951 261 16770153395303582204 5223283 242 17545595661915612861 6677587 24 17974250367066011589 > 645.44 12.29 7.39 1.74 23.05 4.35 -0.08 -15.76 -4.08 -11.02 -4.97 0.41 1.36 -0.72 > 1393.542 > 360.1 > 2 5 10 $$$$