60079151 -OEChem-04232414203D 55 59 0 1 0 0 0 0 0999 V2000 -5.1777 1.7245 -1.6009 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 1.9365 -1.4438 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 0.0545 -2.1327 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 -1.6504 0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 1.7271 0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 -0.4766 1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -4.0825 -0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 0.1032 0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 0.2198 -1.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 1.5495 1.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 1.8952 -0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 2.4339 1.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 -0.8231 -1.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0935 0.5852 0.1492 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2573 -0.3851 0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9056 -0.3001 0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6553 -1.6943 -0.1576 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0380 1.0894 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 -2.9662 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 0.9282 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -0.2968 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 0.9874 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.7768 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 2.2817 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 2.6934 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 1.9278 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 0.6321 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -0.6745 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 -1.5688 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 0.5079 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 -1.1836 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -2.9524 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 -2.5654 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -3.4343 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1749 -0.1038 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -0.2949 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 -1.7533 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 -3.0324 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3327 -3.0255 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 2.2616 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 -0.8237 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -0.9638 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0179 -4.8811 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 1.3711 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 3.6441 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 2.9530 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 2.8219 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 2.5618 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 1.7271 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 1.2460 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -1.2041 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -0.5226 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 -3.6297 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -2.9637 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -4.5040 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 2 0 0 0 0 9 22 1 0 0 0 0 10 20 2 0 0 0 0 10 24 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 11 44 1 0 0 0 0 12 23 1 0 0 0 0 12 24 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 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 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 60079151 > 1.4 > 1 98 7 54 109 9 123 34 106 24 100 74 95 47 61 55 90 30 114 5 66 43 70 81 86 50 80 91 3 97 92 39 79 103 62 59 27 10 65 48 64 26 126 76 122 63 75 44 124 89 118 18 85 117 32 16 82 21 112 12 84 4 104 68 42 71 120 101 38 49 36 99 52 125 51 8 45 119 102 11 77 57 58 13 121 113 96 105 60 93 56 33 6 23 107 110 115 40 67 29 41 53 72 15 19 25 78 22 116 127 31 108 69 111 17 88 20 35 94 83 2 73 14 87 28 37 46 > 45 1 -0.34 10 -0.57 11 -0.87 12 -0.62 13 0.03 14 0.28 15 0.28 16 0.54 17 0.28 18 1.02 19 0.28 2 -0.34 20 0.11 21 0.04 22 0.23 23 0.41 24 0.47 25 0.37 26 0.18 27 -0.18 29 -0.15 3 -0.34 30 -0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.56 40 0.4 41 0.4 42 0.15 43 0.4 44 0.4 47 0.15 5 -0.68 50 0.15 51 0.27 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.68 7 -0.68 8 0.05 9 -0.57 > 8 > 19 1 11 cation 1 11 donor 1 13 cation 1 13 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 3 10 12 24 cation 3 8 10 20 cation 3 8 9 21 cation 5 13 27 28 29 30 rings 5 4 14 15 16 17 rings 5 8 9 20 21 22 rings 6 10 12 20 22 23 24 rings 6 28 29 31 32 33 34 rings > 34 > 1 > 3 > 0 > 0 > 0 > 1 > 3 > 0394BC2F00000001 > 81.9674 > 97.141 > 11135609 187 18263089967602750860 117089 54 17756438415058694107 11796584 16 18411699868036810164 12107183 9 18124040026751057441 12422481 6 16415204420964886756 12596602 18 17917719058032419834 12633046 712 18341604954153234085 12788726 201 17916871210198151096 13533116 47 18343306976862557696 13583140 156 18199453540851654429 1361 2 18262241122686625450 13690498 29 18333168384237576071 13782708 43 18340206422554251215 14347332 77 18334572490793039127 14840074 17 17418089884565065070 15001296 14 18193272129509410354 15183329 4 18260546684541295572 15361156 5 17967544479321718708 15799311 1 18336282213608961622 17349148 13 16845569837665001308 20567600 247 18339358664386606042 21033650 10 16082499830873528452 21703447 108 16911693535035741463 23559900 14 18335411383584007709 25222932 49 18129096904408337974 25269216 80 16660655080660675483 2838139 119 9223236221515447707 345986 75 17988357058316190728 4073 2 18261680392708745034 46194498 28 17603873346862458772 5104073 3 17775014530337332441 > 624.52 16.35 3.77 1.53 1.28 2.7 -0.04 8.19 2.44 1.14 -0.64 -0.78 -0.63 0.49 > 1386.261 > 333.5 > 2 5 10 $$$$