44143120 -OEChem-04252411133D 57 61 0 1 0 0 0 0 0999 V2000 0.0094 2.0623 0.6526 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4539 3.5681 0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 1.3628 0.6170 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3356 2.2056 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 3.4361 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.9875 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 1.3224 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 4.2324 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 1.7033 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.2704 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 0.9615 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -1.0761 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 0.9967 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 -0.3829 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -1.6947 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 1.6653 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 0.3885 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -1.8224 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 -0.9484 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 -1.0224 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 -3.0413 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -1.1067 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 1.0364 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -0.2986 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 -3.1593 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -3.7675 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -2.3668 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 -2.4418 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 -3.0705 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 0.4533 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 1.7335 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 2.2665 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 3.4492 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 3.9672 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 0.3676 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 1.8848 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 0.2479 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 1.4821 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 4.3939 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 5.2222 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 4.0941 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 1.5273 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 2.7798 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 2.0389 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 2.7048 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 0.9544 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -1.4106 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6001 -1.4033 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 -3.5372 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.6669 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 1.5844 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 -0.7700 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 -3.7270 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -4.8086 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -2.8784 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -2.9899 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 -4.1097 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 25 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 28 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 44143120 > 0.8 > 1 112 24 158 167 111 82 121 93 101 130 32 58 172 156 122 173 105 143 114 153 8 161 140 132 77 174 5 170 164 163 85 88 76 62 151 43 52 171 168 56 74 29 116 144 179 154 10 102 53 97 159 141 129 73 17 139 134 46 44 55 120 90 72 59 54 48 155 51 30 169 177 12 81 92 145 175 19 124 61 95 100 45 91 65 67 64 103 68 142 118 42 63 106 84 89 27 146 49 71 9 26 75 69 23 126 70 138 125 104 41 18 86 178 79 39 123 98 149 47 20 131 28 15 21 109 157 14 160 11 99 50 31 110 3 78 115 166 128 96 135 36 162 16 4 38 25 40 150 37 6 127 94 80 108 119 148 57 133 66 152 60 136 2 33 7 176 113 165 107 22 13 147 34 87 35 137 117 83 > 40 1 -0.81 10 -0.14 11 -0.14 13 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.27 4 0.27 41 0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.14 7 0.27 8 0.27 9 0.14 > 6.2 > 8 1 1 cation 1 2 cation 1 2 donor 6 1 2 3 4 5 8 rings 6 10 12 13 15 17 19 rings 6 11 14 16 20 23 24 rings 6 12 15 18 21 25 26 rings 6 14 20 22 27 28 29 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02A1921000000001 > 87.0722 > 40.653 > 10190206 1 18194146173272124116 10622 236 17972869264323418586 10928967 22 18201434830703570094 11186622 123 18408601491831142178 117089 54 18057619668069674606 12218070 45 17758366632088819338 12788726 201 18271525299580779521 13631057 29 18339366365874871604 13726171 33 17916327008046684024 14251757 5 18408322190002128243 14363568 33 17760662746725639235 14790565 3 18122060902133052945 14866123 147 18270965614393450977 14904385 45 18410865390229954049 14910302 57 18187912993596713197 14931854 50 18334012796177318070 15001296 14 18335419071506583944 15250474 111 18336829676516923098 15351339 4 18188198905375361355 16628084 112 18118122468540318209 17909252 39 18342459257798083018 18393751 57 9079119994901616245 19958102 18 18262504910798263381 20775530 9 18337950224504228615 21703447 108 17478596263309268231 23559900 14 18267859656874114377 25222932 49 18126844039258088718 3004659 81 18187639189864141834 3027735 51 18057884645764848043 354706 132 17095244748042062230 3729539 64 18335691712115465871 463206 1 18121220045782693330 474144 1 17533193315770624211 508706 21 18057334885529620062 5309563 4 18197784507786001255 5776283 40 17542518575124099404 5912855 24 18340502109414506680 613672 6 18197477701149870033 6823239 73 18268140027880238984 > 586.84 14.11 5.03 1.26 5.94 0.63 -0.06 -8.29 -5.06 -2.56 2.03 0.73 0.3 -1.41 > 1293.103 > 312 > 2 5 10 $$$$