2992266 -OEChem-04242410343D 45 48 0 1 0 0 0 0 0999 V2000 4.7947 1.8904 -0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -3.2388 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -0.7366 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -3.0210 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -0.3054 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 0.3938 0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1035 0.8169 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -0.3619 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -0.9272 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -1.6875 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 -2.0658 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -2.4623 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 1.5101 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -1.5828 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -3.9368 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2317 2.2318 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -1.8742 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 3.1306 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 2.8834 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 -0.8978 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 0.4555 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 1.1143 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 1.0386 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 2.3724 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8377 2.2967 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 2.9635 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 0.2024 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 1.1702 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 1.6422 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9283 -1.2366 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 -0.7942 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 0.5407 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 -4.4307 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -4.2644 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -4.3087 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 2.1319 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7189 3.8665 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 3.3049 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -1.4384 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -1.4941 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9334 0.6641 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 0.5290 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0016 2.8919 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 2.7573 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5821 3.9431 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 2992266 > 0.8 > 1 119 35 151 46 158 174 147 141 55 136 42 161 80 5 176 71 127 8 117 40 140 34 70 77 149 169 14 68 93 159 104 53 13 106 4 81 91 154 9 75 76 175 110 116 101 121 105 115 146 156 134 99 74 114 177 23 87 129 22 113 157 96 7 170 94 165 28 172 2 95 167 44 132 128 145 51 62 82 86 30 102 19 89 85 135 152 69 168 126 11 144 160 111 63 31 10 79 61 92 57 56 6 130 45 73 142 12 123 125 109 32 84 18 166 72 43 164 139 15 47 118 3 178 38 33 83 17 120 171 88 122 155 50 16 100 36 173 90 137 54 131 39 148 24 97 59 41 66 49 153 124 26 64 98 107 103 143 27 78 48 37 25 58 133 65 108 163 52 138 150 112 20 67 21 162 29 60 > 35 1 -0.28 10 -0.09 11 0.6 12 -0.18 13 -0.04 14 -0.24 15 0.18 16 -0.15 17 0.81 18 -0.15 19 -0.01 2 -0.57 20 0.42 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.43 32 0.27 36 0.15 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.03 6 0.18 7 0.18 8 -0.33 9 0.06 > 5.6 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 13 16 18 19 rings 5 5 8 10 12 14 rings 6 21 22 23 24 25 26 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 20 > 002DA88A00000001 > 42.6856 > 45.757 > 10050765 1 18410855481656824138 10411042 1 17474389071796504262 10595046 47 18342451565443220255 10675989 125 18339925892306620610 10816530 90 18336834092081063142 10883706 89 17750773499201883488 10906281 52 17822301248899659628 11135609 201 18341054116186572091 12107183 9 18262221280111876106 12293681 160 17918000502685864426 12390115 104 18340215196718684711 12422481 6 17458057170778957580 13540713 4 18338254728932725730 13540713 5 18267564927417799454 13878862 14 18264470815644190469 14251740 57 8646766681961728548 14251764 75 18412549799373576017 14429114 114 18341047415890617937 14790565 3 18192717975764977876 14848178 96 18341327816960999897 14950920 106 14635160040318232733 15980000 95 17619069435082700686 20058555 10 18410573998432713001 20398071 356 9151173168938200165 20691028 202 18341335488184904785 20715895 44 18339074895849665968 21033648 144 18335132082145326111 21033648 29 17386564657884231957 21279426 13 18272379689346461724 21304253 335 18334300872170076998 21401589 2 18261117387501023867 22122407 14 18053674573388968577 22311459 1 18194682558120251986 2260408 40 14418681516345965704 23559900 14 18200875076432812778 23569914 152 10349136678915434580 2748736 6 18411127056738750625 2838139 119 18200587120259956636 3388396 114 16756338164090982148 350125 39 18336828594274646886 376196 1 18410576175628003195 465052 167 7925916997742271120 5104073 3 18187365419863939459 5219985 13 18411699915144417535 57724786 102 18197502810240695953 60123966 16 18200313204352107590 636775 72 17981040031946733744 7808743 9 18337387240190802833 > 506.61 16.99 4.74 0.97 9.02 1.36 0 -22.01 -0.02 -2.49 0.03 0.6 -0.7 0.12 > 1114.612 > 273.2 > 2 5 10 $$$$