3042840 -OEChem-04252410283D 62 65 0 1 0 0 0 0 0999 V2000 -7.0387 -0.4316 0.2760 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 0.7888 -0.8852 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 0.2161 -1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -2.6097 -0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 0.6582 1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -0.0203 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 1.0223 -0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8262 -1.8196 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3661 0.6304 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0473 -0.4798 1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -0.3578 -0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0198 0.5360 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4027 0.0039 1.0845 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2343 -0.3784 -0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0320 0.5728 -0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0911 1.9239 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -0.7248 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 2.0258 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4159 -1.2857 -1.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6801 -0.9038 0.1970 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1651 1.0049 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -1.6477 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 0.5008 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 0.1424 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 0.4471 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 2.7839 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -2.2581 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -1.1130 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 0.7576 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 0.0496 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -0.5025 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 0.4684 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 0.6075 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -0.9094 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 2.7188 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 2.0581 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 0.1608 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -1.4567 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1105 2.6225 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 -1.3501 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 1.1974 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 1.9679 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -2.2398 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -2.2847 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -1.4512 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -0.3725 3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 1.2759 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.2676 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 2.8978 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 3.7862 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -2.2996 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -3.1036 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -2.4544 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -0.7520 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -1.8369 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -3.1390 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 1.5014 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -0.9390 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 0.7997 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 -0.7106 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6144 -2.3097 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2676 0.6477 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 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 > 3042840 > 0.8 > 48 54 59 31 16 113 57 23 109 18 75 119 121 115 29 122 129 55 61 104 103 79 89 69 82 112 81 9 72 45 32 66 98 90 94 85 60 73 92 28 41 110 26 83 44 49 111 99 42 46 124 130 114 125 56 1 86 15 77 93 63 133 34 97 84 47 74 100 5 38 33 102 88 37 14 25 7 6 80 62 27 128 50 65 3 21 91 36 17 22 139 13 39 76 43 52 87 30 116 58 64 11 96 4 68 53 24 20 118 117 120 35 138 106 40 2 67 70 10 131 19 105 101 12 127 71 123 107 51 108 8 134 78 136 126 137 95 135 132 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 5 > 3 > 0 > 0 > 0 > 1 > 6 > 002E6E1800000030 > 71.4226 > 71.27 > 10165383 225 18272937137562931758 10674148 151 16271932610738075410 11578080 2 18053389799160059717 11796584 16 16660369186289120843 11963148 33 18335695066222238835 12107698 1 17676205784025664060 12166972 35 16200431390404602641 12236239 1 14908176465116779073 12403259 415 18131339792054178728 12516196 113 18186803578307115057 12596602 18 16917349255973258731 12788726 201 17531245020079216801 13224815 77 18201430342857689076 13383665 225 18191042122096145573 13533116 47 18335135337324965026 13617811 41 18040716969597473261 13782708 43 18269839718249078879 13914758 101 11963380847543142516 14341114 176 17132113554457984833 14617045 38 18272652350734094498 14955137 171 18131351955391096185 15119646 104 14418128509120242441 15131766 46 15193566897001999464 15183329 4 15554448491806482493 15238133 3 10735876192333079050 15301273 46 18343866598237338985 15788980 27 12607396702965360076 15849732 13 18272933843191244677 17492 89 18044932364398695330 18222031 100 18260264162156690449 18335252 98 18113902654022998403 18608769 82 18201155537485544142 20105231 36 17060349538704688311 20157964 124 13912323477961319744 20511986 3 14851882599029274160 21033648 29 18200578229952435096 21267235 1 16773802493263791168 21521721 280 17917992806167954658 221357 26 17203609272674751168 23559900 14 18335984267464234953 3009799 131 14923943461901265583 335352 9 16845573132511319012 34797466 226 18260837003467131140 350125 39 17847061094756597823 3633792 109 15213570170538721697 4325135 7 17894914035747263188 4340502 62 17489587879140923263 5104073 3 18198052591017253760 54039377 194 17202495399283298190 58260988 393 17603862278499693100 59755656 215 18201435857242457711 633830 44 16701722913879177040 9962374 69 18042691783978421579 > 608.17 17.12 1.96 1.7 20.63 0.08 -0.3 -2.21 -0.72 0.01 0.54 -0.77 0.33 0.8 > 1297.798 > 342.3 > 2 5 10 $$$$