5389302 -OEChem-04162412343D 58 61 0 1 0 0 0 0 0999 V2000 -3.1871 2.2412 -0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -2.7037 1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 1.3753 -2.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -1.9030 0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -0.9085 0.5868 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1319 -2.0512 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 -0.3258 -0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.2119 -1.6712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 0.1071 -0.3318 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6444 -0.2297 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -1.0434 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 1.4554 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.7676 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -1.3575 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 -1.9244 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 0.3305 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -0.1121 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 2.1006 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.3712 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 3.4158 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 3.3797 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -1.0639 -1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 -2.9056 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7852 -0.7358 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 1.3966 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 4.4421 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 -0.1931 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 1.0343 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 -1.2907 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 1.1665 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 -1.1585 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5721 0.0701 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -0.0573 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 -1.5031 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -0.0347 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 -1.5131 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -2.9141 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 1.7084 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 4.1740 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 -1.6719 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3093 -3.8998 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6912 -2.4809 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8300 -3.0532 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8760 -0.8522 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5296 -0.1277 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5516 -0.1791 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 1.5701 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 1.1233 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 2.3848 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 1.5128 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 4.0741 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 5.3495 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 4.7128 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 1.9565 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -2.2635 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0412 2.1298 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 -2.0123 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5624 0.1746 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 47 1 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 5389302 > 0.8 > 13 55 80 86 78 68 52 88 47 62 39 83 82 77 64 29 45 46 65 53 81 51 56 14 79 72 48 75 61 44 84 34 27 31 43 21 22 6 60 69 87 23 57 41 25 30 24 36 63 28 26 74 71 8 49 5 2 33 19 67 37 73 54 40 32 7 76 38 17 85 16 11 58 35 18 4 15 59 70 1 50 66 3 12 9 42 10 20 > 41 1 -0.28 10 -0.12 11 0.3 12 -0.04 13 0.63 14 0.56 15 0.27 16 0.12 17 -0.05 18 -0.15 19 -0.33 2 -0.57 20 -0.04 21 -0.15 22 0.14 23 0.27 24 0.27 25 0.18 26 0.18 27 -0.02 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.15 4 -0.57 40 0.15 47 0.45 5 -0.66 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 0.59 8 -0.71 9 0.62 > 6.4 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 8 acceptor 5 1 12 18 20 21 rings 5 5 9 10 13 14 rings 5 7 8 17 19 22 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 00523BF60000000D > 80.3084 > 50.751 > 10 15 18131066078647348130 10050765 1 18266456495121519371 10930396 42 18196069252719529258 11646440 116 18263095460649255115 11828532 37 18045506571614556035 12107698 1 18340766030849016968 12166972 35 17894629305064179293 12403260 363 18335146409486357700 12788726 201 18263381316070360861 12977781 61 17701837487670850263 13140716 1 17899438642197153635 13782708 43 18200606812854444670 13914758 101 16950272997209796519 14068700 675 18334575797870384765 14747282 305 17387969773066725490 15131766 46 16053481811349635632 15183329 4 13262666045974064766 15188451 53 18261107495906633918 15336146 87 18337678607000202260 15420108 30 17899131612270558837 16090146 7 17312827090934497939 18608769 82 18343300358170404529 20642791 13 18409736136148624063 21033648 144 18056201271613899069 21236236 1 18408886213433629520 2132832 1 18187654647283136061 23559900 14 18042968876822042961 23929065 36 18410567375656192969 249057 25 18040724671027794612 283562 15 18408323272787691251 2838139 119 17488171596501096736 3383291 50 17894918472428252483 3633792 109 17530954800432819647 392239 28 18341625806150897633 4144715 1 18335147518627117784 4280585 95 18271241746657841391 5104073 3 18129104429238357018 5265222 85 11025810798596600568 5969126 39 18343576370185695341 6009941 240 18339359653089005560 6698420 124 17555750815412839657 7226269 152 18261673770417923931 9981440 41 18129946672045423730 > 615.14 17.78 3.76 1.45 15.98 3.6 -0.25 -5.96 2.4 -8.42 0.31 0.28 -0.17 0.61 > 1343.211 > 337.4 > 2 5 10 $$$$