45868702 -OEChem-05112419403D 45 47 0 0 0 0 0 0 0999 V2000 -3.3574 -1.2675 -1.6007 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 -0.2789 -1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 0.9208 -1.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 0.9095 0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 1.0112 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 0.3344 -0.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 0.8704 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.8411 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 0.7004 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 0.5891 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 0.7588 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 0.6181 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.9582 2.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 1.1658 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 1.0281 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 0.2217 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 2.2982 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 0.4423 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -2.0088 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 2.4500 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 1.4486 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -2.3471 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -2.2497 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -2.9262 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -2.8290 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -3.1672 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 -0.4923 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 0.6743 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 0.7800 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 1.0917 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.5467 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 1.9143 2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 0.1350 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 0.9154 3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 3.0733 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8572 3.3248 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 1.5193 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -2.1730 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -1.9954 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 -3.1897 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 -3.0150 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -3.6168 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 0.4660 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -1.0528 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 -1.0786 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 30 1 0 0 0 0 6 16 1 0 0 0 0 6 21 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 45868702 > 0.8 > 1 143 162 16 59 46 35 38 69 137 171 17 122 107 43 167 123 114 37 18 113 98 20 49 97 47 151 148 81 120 29 172 31 11 127 99 146 21 132 133 134 110 109 142 41 116 173 32 33 124 19 141 154 170 55 78 86 30 48 62 27 161 147 22 66 61 3 100 156 103 39 144 164 105 136 60 92 160 135 77 129 90 128 57 163 112 149 125 145 72 52 138 152 2 83 155 73 70 67 96 58 102 7 45 25 82 71 10 169 15 108 63 118 157 64 153 131 28 158 106 6 14 34 50 119 42 126 44 23 40 104 75 166 53 121 24 117 130 165 8 68 54 94 89 65 95 13 76 93 87 101 79 140 36 150 84 12 80 139 159 168 115 74 56 4 51 91 9 88 85 111 26 5 > 39 1 -0.2 10 0.09 11 -0.15 12 -0.15 13 0.14 14 0.09 15 0.54 16 0.41 17 -0.15 18 0.63 19 0.1 2 -0.43 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.55 6 -0.62 7 0.12 8 -0.14 9 -0.15 > 7 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 19 22 23 24 25 26 rings 6 6 14 16 17 20 21 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02BBE69E00000001 > 88.5899 > 35.522 > 10165383 225 18339085882729949909 10369192 42 13840277991895479202 107951 10 18260554406850542722 11036077 3 18335988584280855247 12156800 1 16011892612330620723 12166972 35 13829833747532247729 12236239 1 17748824120287648316 12293681 4 17418098710696744385 12788726 201 17773600421124498080 13135754 10 17823434853508547859 133893 2 17685459119719572767 13726171 33 17829085261080876980 14251740 79 18271813410339757538 14251757 17 17274823532540644593 14713325 29 18187938329693597643 14840074 17 17312824870262104860 15209289 33 18341604932577735301 15537594 2 17022900160078019064 16752209 62 18117538829529244675 18608769 82 18341897437436968723 18769570 83 10952056658618115335 20681677 155 18408882940774240040 20691752 17 17895757279946829207 21279426 13 18202286858062932414 21304303 282 14763529044968565939 23419403 2 17549032867949168451 23559900 14 18130778014442303840 249057 3 18335426772926654756 3383291 50 18264203776332779443 3411729 13 18194968427380658841 4015057 19 17845358007127889608 404807 14 15690154374588655302 4073 2 18410294757524083960 4340502 62 18340213990138894621 469060 322 12469204673615888665 4921388 177 18261111923827894938 5265222 85 18341341097390275988 59755656 215 18201432550439192333 59755656 520 18342454816463989941 7226269 152 18059580161198279160 > 531.93 11.9 3.14 1.78 14.95 2.64 -0.57 -4.93 2.86 -3.58 -1.07 0.58 0.17 0.35 > 1139.083 > 295.5 > 2 5 10 $$$$