70234985 -OEChem-05042412503D 47 50 0 1 0 0 0 0 0999 V2000 -5.6068 -0.5353 -1.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -2.3266 -0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 1.3983 1.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5126 1.3880 -1.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -2.0971 0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 3.3712 -0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -0.5972 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 1.1320 0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 0.8626 0.4982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 -0.0582 1.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1377 -0.3614 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -0.8738 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 -0.3865 2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 0.1216 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 2.0319 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -0.3327 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 -1.0962 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 2.0443 -2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -2.3597 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -2.8100 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 -1.2192 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -0.1020 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -0.3780 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -0.8941 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 -0.2428 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 1.7802 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 1.5922 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 0.9484 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 0.1592 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 -1.4323 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 -1.4525 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -0.1341 3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 0.1822 3.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 0.6492 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 2.8624 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 1.3535 -3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 2.4564 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -3.0239 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -3.7882 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 3.8582 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 3.9250 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 0.3345 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 -1.8743 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4965 -1.1032 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 2.7707 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 2.5929 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7271 1.1766 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 2 0 0 0 0 3 10 1 0 0 0 0 3 15 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 23 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 70234985 > 0.8 > 2 108 88 83 181 151 194 101 148 139 78 149 193 135 183 106 179 71 147 159 72 116 186 192 44 89 144 154 168 153 55 123 145 180 93 137 189 125 131 122 52 177 21 23 69 160 100 182 107 165 178 38 173 104 97 156 92 126 57 140 188 169 146 102 191 132 13 121 130 127 185 77 19 118 167 176 184 65 68 172 62 109 143 91 112 157 110 117 20 56 27 48 128 164 64 134 98 53 129 136 96 155 40 45 63 161 124 54 82 171 115 142 187 4 66 133 22 113 111 14 175 190 158 119 152 31 41 99 43 170 37 47 150 86 46 58 30 79 74 87 120 11 75 18 33 174 81 103 73 141 39 114 162 166 60 70 85 67 9 34 17 76 12 24 8 94 49 61 138 50 51 95 90 36 163 35 59 1 29 84 16 15 105 80 42 6 25 10 7 3 5 26 28 32 > 38 1 -0.57 10 0.39 11 0.06 12 0.17 14 0.57 15 0.56 16 -0.15 17 0.12 18 0.3 19 -0.15 2 -0.57 20 0.16 21 0.62 22 -0.2 23 0.19 24 -0.11 25 -0.15 26 -0.3 27 0.4 28 -0.15 3 -0.7 34 0.15 38 0.15 39 0.15 4 -0.42 40 0.4 41 0.4 42 0.37 43 0.15 44 0.15 45 0.15 46 0.06 47 0.15 5 -0.62 6 -0.85 7 -0.55 8 0.29 9 -0.62 > 4.6 > 10 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 8 9 27 cation 5 8 22 25 26 28 rings 6 3 4 10 11 14 15 rings 6 5 12 16 17 19 20 rings 6 8 9 22 23 24 27 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 042FB36900000002 > 81.2467 > 50.853 > 10 15 18187368770328293768 100830 39 18410293627309401064 10554248 39 17918001573098033020 10763959 59 18334013913290717052 11089746 13 17346883364652107986 12082328 90 16056887926752685886 12166972 35 13686294703955554810 12596602 18 16081377405289298584 13402501 40 18410291402385005684 13583140 156 17748829622425273251 13673619 4 12966836975644573567 13782708 43 11167945736819928572 13911987 19 18272364253260431943 13941219 33 8214149581396247133 14347329 18 18339918217216400616 14856354 85 15647060382105477202 14950920 106 13624115087694812821 15183329 4 18272934921349303074 15352257 5 9943805595258970620 16993427 108 13120579492129846033 17093844 174 16298385794311486672 17780758 139 11314030158510437679 18643901 69 13182733754707157805 19489759 90 17530686515574591953 20281389 69 18408324397952779282 21033648 144 18343308054403736743 21033648 29 18040724615103386143 21150785 3 16774077401678598302 21279426 13 18271816709666327782 21315763 191 9727630639638338947 21709351 56 18272651298693733158 22956985 138 16743145064752041651 23081809 10 16773804667161119834 23559900 14 17988921236466546520 23569914 2 17554561324252244528 25122255 55 9583518733123199488 2838139 119 18343301461939731708 4015057 19 17346596430297159058 4073 2 18190467241773134282 4169191 19 18201161065921104000 4938544 92 16153422844495601351 497634 4 17489590061221485177 5104073 3 17968102949682442186 59755656 215 18342464716901696726 6328613 192 18261962946529784188 8863177 126 8790593811113463708 9981440 41 17822574907188879435 > 529.62 18.85 2.69 1.48 27.35 0.42 0.16 9.1 -2.41 -2.2 -0.57 -3.04 0.33 1.68 > 1168.114 > 280.1 > 2 5 10 $$$$