9550235 -OEChem-03292407583D 60 63 0 1 0 0 0 0 0999 V2000 5.9999 -0.1299 0.8568 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 4.0355 1.6713 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 0.4820 -0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -4.2181 -0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 -0.5031 1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 -0.8075 0.3223 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -2.1931 -0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 0.9887 -0.8971 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6743 -2.7435 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -2.9377 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -1.8631 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -1.6081 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -0.5527 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -2.9908 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -0.2924 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -2.2712 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 -0.2753 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 1.5649 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 -1.0012 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -0.8946 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.6115 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 1.5690 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -2.8613 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -2.1769 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 2.2588 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 1.0484 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 2.3518 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 2.7660 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1215 1.8667 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 2.9519 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 3.3662 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 3.4592 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 -3.7276 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -3.4865 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -3.5483 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 -1.6450 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -2.4174 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 -1.7952 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -1.0167 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 0.0862 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -0.0006 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -1.1862 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 2.6073 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 1.0327 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -0.5867 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 2.4097 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 0.9090 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 2.0450 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 2.1158 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -3.8455 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 -2.6537 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6321 1.6907 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4116 0.2441 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 1.9591 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 2.7388 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 2.6639 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1652 1.2416 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1048 2.3152 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 3.0228 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 3.7664 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 32 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 42 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 9550235 > 1 > 1 27 50 55 96 106 70 18 90 40 65 66 30 83 34 105 61 59 101 6 62 12 60 44 84 37 82 45 76 20 87 100 97 68 103 86 75 71 13 42 63 43 17 91 53 85 47 2 94 93 49 73 77 15 78 104 7 31 52 74 58 41 19 16 72 8 23 79 69 107 88 54 92 5 56 46 10 3 80 26 102 95 25 33 64 99 14 11 38 67 39 4 22 48 9 89 51 21 98 81 36 24 29 35 28 32 57 108 > 37 1 -0.33 12 0.3 13 0.3 14 0.54 15 0.78 16 0.09 17 0.1 18 0.37 19 -0.15 2 -0.19 20 0.1 21 0.51 22 0.23 23 -0.15 24 -0.15 25 -0.14 26 0.28 27 -0.15 28 -0.15 3 -0.43 30 -0.15 31 -0.15 32 0.19 4 -0.57 42 0.37 45 0.15 5 -0.57 50 0.15 51 0.15 54 0.15 55 0.15 59 0.15 6 -0.66 60 0.15 7 -0.73 8 -0.84 9 0.3 > 10 > 8 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 6 1 8 17 18 20 22 rings 6 16 17 19 20 23 24 rings 6 25 27 28 30 31 32 rings 6 6 9 10 11 12 13 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0091B99B00000001 > 79.3956 > 40.614 > 10006869 2 18340195281377618678 10439779 11 18124300860357393298 1100329 8 18267305528994112836 11513181 2 17700704956392414031 12677640 9 18268710700844806167 12788726 201 18271537415726089584 12925494 130 18336825398908954963 13111901 51 18054799377789416089 13140716 1 18266177408299190234 13402501 40 18333730196008404717 14117953 113 18339079285449076742 14394314 77 18412826918911161377 14765038 42 18198074753433999056 14790565 3 17756717695206194436 150020 26 18189630504258851393 15238133 3 18113345227846205014 20642791 178 17970074546035457892 20715895 44 18335420132263428559 20764821 26 18197187387193741476 21133410 38 17914061902508276865 21298829 104 18271810077962600633 21585483 110 18410288108419201533 3298306 158 18410293640642812893 3680242 22 18335143085408562754 373842 8 18265051336698865073 392239 28 18199449109104827280 4144715 1 18187378635726534323 463206 1 18338518667767963264 653340 110 18198345061379812888 > 622.57 13.64 5.31 1.42 14.05 0.53 -0.03 3.08 -0.7 -0.53 -0.93 0.51 0.52 -0.38 > 1309.425 > 352.9 > 2 5 10 $$$$