3265254 -OEChem-05142409113D 53 55 0 0 0 0 0 0 0999 V2000 2.1443 -0.0970 1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -1.1497 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 0.2561 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.9630 -0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -1.6431 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 3.4018 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 2.2665 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 3.4311 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 -1.2462 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -1.2385 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 -2.0528 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -0.8346 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -1.3848 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -0.1240 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4406 -2.0357 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.4476 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -0.8018 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 2.7192 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 4.1697 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 -0.8123 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1732 -2.5065 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -2.1823 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 2.7466 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 4.1968 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 3.4852 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 -1.8980 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -2.3146 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -1.7834 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 -1.0831 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 3.3161 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 4.3606 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 2.3764 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 2.2946 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 0.8268 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -0.2107 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -2.3337 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 -3.0690 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 2.1425 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 4.7250 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -2.5226 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 -0.2257 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0611 -1.6799 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 -0.1812 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 -1.6479 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2196 -3.1331 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 -3.1037 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -3.0828 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 2.1912 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 4.7710 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 3.5049 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 -2.9230 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 -1.8965 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 -0.5119 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 22 2 3 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 3265254 > 1 > 1 166 110 16 120 81 109 156 101 97 114 155 145 27 167 85 64 112 21 94 142 137 153 38 80 29 60 118 115 65 90 71 75 12 44 3 140 78 157 26 72 46 62 152 165 150 147 96 103 42 40 141 108 56 54 146 161 31 9 143 4 24 95 127 23 84 86 57 144 89 100 116 154 117 41 124 121 45 68 5 87 69 33 82 47 88 15 70 113 107 7 19 123 130 160 163 104 35 102 8 92 93 168 30 111 83 122 6 131 20 126 14 105 139 37 59 53 39 133 66 61 79 77 32 149 25 49 159 11 63 67 98 119 99 129 58 135 36 73 51 106 148 43 138 134 52 18 128 151 132 28 22 158 91 136 13 17 74 164 162 34 55 10 50 125 48 76 2 > 43 1 -0.57 10 0.09 11 -0.14 12 -0.15 13 0.12 14 0.62 15 -0.15 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.28 20 0.14 21 0.14 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.01 3 -0.57 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 51 0.15 52 0.15 53 0.15 6 0.14 7 0.3 8 -0.14 9 -0.14 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 26 27 28 29 rings 6 8 18 19 23 24 25 rings 6 9 10 11 12 15 16 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 0031D2E600000001 > 77.8668 > 40.604 > 10411042 1 18410854373644244070 11421498 54 18041280963502709098 12156800 1 17907051428610719333 12166972 35 18200593721915159619 12293681 4 18187097147490070154 12422481 6 18202287991612258987 12788726 201 18187922824703364587 13009979 54 18059024972498616947 13590594 115 18410299094375475315 14114206 34 17240766133953254193 14117953 113 18342459193542073117 14713325 29 18194686955833719686 15021287 119 18340781403001466283 15081414 286 18263925616901574189 15420108 30 17116047744384020600 1813 80 18410290332642626547 20101258 96 18336560338664110579 20775530 9 18334010588479569281 21033650 10 18047499758752292662 21641784 216 18041860428026604012 23559900 14 18266735977602760907 244849 19 17487589989330203976 24771293 8 18200870794739899786 283562 15 18262518087536484986 4015057 19 18192150610833226355 4144715 1 18115873082989227707 469060 322 16806462304940205285 474 4 17977664539600960035 513532 50 17986124125993338356 5969126 39 18410571756712576510 6700243 42 17843714113196280998 70251023 43 18408884053033717290 7237137 82 18263090933468498676 > 569.24 11.87 5.66 1.29 1.41 7.93 0.09 -14.86 0.34 -1.46 -1.38 -0.62 0.01 0.1 > 1230.07 > 311.5 > 2 5 10 $$$$