69376697 -OEChem-04162401383D 44 46 0 1 0 0 0 0 0999 V2000 4.2169 -3.8533 -0.8403 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -3.3365 1.1216 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 -2.5260 -0.6715 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 1.6970 -1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 3.2733 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 0.8426 0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 0.1738 -1.5929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 4.7578 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 1.7406 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0717 0.5476 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 3.0255 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 1.4285 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 0.1048 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 -0.1043 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -1.6416 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -0.9898 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -1.1989 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 0.4283 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 3.6744 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -0.1312 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -0.5423 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 -0.3688 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -2.8139 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 0.5572 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 -1.1122 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -0.7770 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6856 -1.5118 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 -1.3436 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 1.9326 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 2.8527 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 3.7732 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 0.5938 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 0.2286 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 0.6903 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -1.3287 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -1.6929 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 -0.2507 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.9739 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 -1.2482 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6517 -0.6563 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 5.0714 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 5.2852 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3400 -1.9519 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1308 -1.6525 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 12 2 0 0 0 0 5 19 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 22 1 0 0 0 0 7 24 2 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 69376697 > 0.8 > 2 147 93 78 142 101 145 107 31 166 105 109 92 50 53 141 159 170 52 149 134 125 153 165 19 151 90 160 16 98 35 70 124 80 115 173 144 38 8 72 156 94 104 138 132 28 23 37 126 122 137 127 39 21 110 54 89 120 172 58 59 27 73 111 171 133 121 162 40 100 96 77 103 135 118 10 167 143 161 83 113 29 69 99 116 87 88 108 47 168 12 43 112 128 71 82 146 15 18 61 24 41 66 140 152 57 11 25 148 81 13 117 164 34 5 74 174 68 22 139 55 64 26 95 9 163 20 32 76 157 3 176 42 106 131 33 65 175 4 123 158 36 97 150 51 136 67 119 86 45 60 49 48 102 85 79 154 46 75 56 129 169 63 155 62 17 114 14 130 91 30 44 6 1 7 84 > 40 1 -0.34 10 -0.14 11 0.06 12 0.57 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.12 19 0.57 2 -0.34 20 -0.15 22 0.31 23 1.16 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.34 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.37 43 0.15 44 0.15 5 -0.57 6 -0.55 7 -0.62 8 -0.8 9 0.2 > 7 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 10 13 14 15 16 17 rings 6 21 22 25 26 27 28 rings 6 7 18 20 21 22 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 04229AB900000002 > 75.1446 > 40.628 > 10319926 262 14548738408756949823 10554248 39 12252719571051884763 11059845 2 16913992283395247321 11475781 23 16951939904941781063 11763715 3 17978817631404754980 12107183 9 18127704733988775857 12166972 35 18273496753952130651 12342043 65 18259987063587929383 12616971 3 17775564260945587319 12633257 1 16271632430166369430 13073987 5 18340775953041284969 13533116 47 18339928211937185049 13540713 4 18188752999217228285 1361 4 18123748919081177199 1361 87 17749968712398819267 13782708 43 18260547849305659807 13955234 65 18270116945634931224 14347424 109 18342746230475370273 14565420 104 17700122489892023504 14910302 57 17603578673630276863 16990366 60 18187918448743834434 17492 89 18412543206688746065 17844677 252 18411702097795100513 17859628 70 18411419539964079980 1813 80 18059019380514364380 19319366 153 17984983957883942984 1979834 28 18117835718801163453 20505436 4 17629487667910438277 20645477 70 18335698386120168765 20775438 99 18117831329429093947 21033650 10 16009307604986152965 21049683 271 18409454687638562676 21130935 74 18337680836546918195 21344244 78 17346599664207378161 21682296 61 18335706031779445915 21703447 108 18336255808171625409 23081809 10 17632019754159950137 23559900 14 17676209095793036951 239999 70 17895750823941187192 244849 19 18115845491175131637 249057 25 12396838027507675231 249999 5 18340203119798585016 3004659 81 17458064845954079951 32027 91 18335416864073222691 3421961 26 18410575101980422968 3472631 163 8069733096869493899 34797466 226 16733553835717055423 437815 12 18336550421632206923 44317340 157 9151184164502552477 46194498 28 17603871125894485382 465052 167 18411425007468309551 5104073 3 18272660052127623009 5309563 4 18267021661161988343 6669772 16 18263361563325901538 6679774 75 18044920502600773352 70251023 43 18409451362310391736 7970288 3 18337954476311498159 8863177 126 18261116309243244571 9841814 1 18272660038783563980 9962374 69 18342165713578414831 > 527.72 16.27 4.33 1.49 22.52 1.96 -0.05 -13.13 -1.38 -11.59 -0.45 0.61 -0.03 1.66 > 1151.1 > 286.6 > 2 5 10 $$$$