10813143 -OEChem-03282410333D 59 64 0 0 0 0 0 0 0999 V2000 3.5965 0.6128 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 0.9598 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 0.8812 -1.4445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -2.6454 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -3.6806 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -2.9974 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -1.2907 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -0.1034 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -1.0297 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 0.3148 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 0.1054 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 1.1904 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 2.2330 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -0.7307 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 2.4957 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 3.0458 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.3423 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -1.8825 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 1.2105 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 0.8712 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -1.1490 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -2.6892 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -2.3224 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 0.1999 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 0.8373 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 2.0676 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 0.0886 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 -0.6161 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 2.0050 2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 3.2353 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 3.2039 2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3810 -0.8506 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 -1.5554 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -1.6726 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -3.0695 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -4.7186 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 -3.4466 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -3.6208 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -2.3043 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -1.7387 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 2.6130 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 3.1815 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 4.1024 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 -2.1596 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 1.5759 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 2.0759 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 -0.8796 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 -3.5994 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 -2.9500 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 -0.0865 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 2.1093 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 0.7222 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -0.5354 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 1.9808 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 4.1690 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 4.1132 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 -0.9425 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -2.1961 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 -2.4042 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 10813143 > 1 > 1 86 62 93 71 2 7 82 29 99 85 68 97 54 55 102 28 64 24 67 25 89 95 94 84 31 59 37 36 35 75 30 98 13 63 34 18 45 49 80 61 51 14 16 27 48 74 91 77 87 42 50 10 52 17 41 33 5 72 53 92 65 57 79 32 66 26 70 58 73 12 96 88 21 38 15 90 81 20 100 60 46 19 47 78 22 23 3 69 4 83 9 8 101 76 56 11 43 39 40 6 44 > 55 1 -0.36 10 -0.2 11 0.57 12 0.12 13 -0.18 14 0.09 15 -0.15 16 -0.15 18 -0.15 19 0.42 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.01 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.2 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.2 7 -0.09 8 -0.24 9 -0.15 > 7.6 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 7 8 9 10 rings 6 14 17 18 21 22 23 rings 6 20 25 26 29 30 31 rings 6 24 27 28 32 33 34 rings 6 3 10 12 13 15 16 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A4FED700000001 > 114.601 > 40.697 > 10319926 262 17846226514424310508 12128747 34 17130723669451342414 12166972 35 18264202680835666801 12422481 6 18194688068836664028 12596602 18 18411980299821933896 12655364 131 17979903922079019738 12788726 201 17984447358023829077 131258 38 17328020387526353919 13165053 137 17898269633250504507 14068700 675 18341043142249783127 14705955 166 17775284959058805152 14784336 7 18124583447514920647 14950920 106 18342733044514444616 16067690 210 17846486046555641984 16112460 7 18336267929497177568 17349148 13 18341059625970112678 17818456 19 18269842084934080566 19315092 285 18118686749717297423 20642791 105 18413112775487379409 22223350 30 17836081548042157347 23522609 53 18116741589637763732 23559900 14 14924227195661522253 24893992 56 18199473337564288299 2838139 119 13542466436985320490 3493558 16 17271174116109992434 392239 28 18059303166067344883 4366758 6 18124591990774747177 4616759 239 18196919184525865024 484985 159 18114453466578371373 513202 73 17678172686358733258 5171179 24 17257374042199494831 56638632 33 18051413169648172033 6201320 77 15865776206002672096 > 682.98 14.07 3.99 2.5 26.82 0.12 0.58 -5.98 7.7 -3.95 0.71 -0.34 1.73 -3.62 > 1532.657 > 359.6 > 2 5 10 $$$$