70176698 -OEChem-04172422543D 64 67 0 1 0 0 0 0 0999 V2000 3.0223 -0.5710 1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -1.5478 -1.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 1.1749 -1.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -1.3645 -0.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 3.2481 1.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 0.0135 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4972 1.7130 -1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 1.3700 0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5123 -0.1142 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 -0.1977 -0.8152 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5435 2.0478 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4866 1.8242 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -0.7233 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -1.9244 -0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8255 -3.4464 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -1.5225 -2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -4.2465 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -1.1476 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -3.9658 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 0.9763 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -2.9582 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -4.7140 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 2.1001 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -2.6989 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 -4.4546 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 0.8310 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -3.4471 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 3.0389 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 2.8028 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 4.1871 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 3.7359 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 5.1036 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7046 4.8774 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5707 1.5690 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 -0.5114 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 -0.6791 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 -0.8082 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 2.1001 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 3.0604 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 1.3313 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4120 1.2680 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 1.6201 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -1.7564 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -3.6829 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -3.8448 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4359 3.4484 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 3.5187 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 -2.2401 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -0.5655 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -1.8973 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -4.0659 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -5.3179 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.2178 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 -2.3703 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 -5.4997 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 2.2506 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -1.9140 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 -5.0365 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 0.0002 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -3.2447 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 4.3739 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 3.5817 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 5.9895 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 5.5874 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 53 1 0 0 0 0 7 26 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 27 2 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 70176698 > 1.2 > 1 42 49 33 38 103 62 99 136 20 32 71 2 146 60 117 31 100 80 37 119 89 44 85 35 78 69 140 87 123 76 39 90 130 135 40 66 122 25 124 91 108 26 112 121 53 68 129 131 24 34 30 98 126 95 134 105 21 83 133 88 132 110 51 104 101 81 127 48 145 96 15 143 29 5 92 17 11 67 3 70 41 84 82 142 18 12 61 36 74 43 144 141 50 4 113 109 63 27 106 56 28 125 52 77 120 111 57 114 6 73 118 54 64 23 8 65 45 14 139 9 58 94 75 46 55 93 97 13 79 72 16 138 47 128 19 115 7 107 102 10 86 137 116 22 59 > 44 1 -0.57 10 0.33 11 0.27 12 0.27 13 0.57 14 0.36 16 0.3 17 0.14 18 0.57 19 -0.14 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 29 0.31 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.66 40 0.36 46 0.36 47 0.36 5 -0.99 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 5 3 8 9 10 11 rings 6 19 21 22 24 25 27 rings 6 28 29 30 31 32 33 rings 6 7 20 23 26 28 29 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 042ECFBA00000001 > 94.8386 > 60.928 > 102385 1 18337114458155215282 10816530 23 18264210205887538459 10930396 42 17904742725086513578 12522641 24 17256545019909232537 12788726 201 18117577316340924231 12925494 130 18338231558227125074 14705955 166 18192702561427520200 14849402 71 17833831564804023906 15142526 21 18194965141092386941 15439362 3 18123188996767573286 16993438 75 18410013260028077936 19319366 153 17981883043452225745 19427546 62 18120939408424214957 20238998 120 18050852423002683751 21049683 118 18043532715786215915 23845131 108 18264490577047045269 23929065 36 18338788039521572112 25223398 141 17973197000023635038 27425 322 18125439705396218093 283562 15 18334855064991902851 376196 1 18056755434200668492 4058900 60 18122633755716400536 474 4 18050006593148715213 5171179 24 17546149162698662855 653340 110 18337122215002554955 6695519 79 18051439304735529569 7288768 16 18338792317056200756 79837 15 18335989692029126149 86090 222 15948283421576214521 9777508 108 18337966600966588966 9849439 229 18267856203604403040 9896288 288 18335700585576227242 9961470 85 18340478951530686032 9981440 41 18336827502603887322 > 642.48 12.66 8.67 1.53 20.4 0.93 0.16 -16.2 -2.75 -14.19 -2.77 0.23 0.12 2.58 > 1377.007 > 354.6 > 2 5 10 $$$$