17544914 -OEChem-04232419143D 41 43 0 1 0 0 0 0 0999 V2000 1.6526 -0.8618 1.4939 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 -1.5658 -1.2026 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 2.4217 -0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 1.0568 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.6281 1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 -0.5093 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0514 0.0646 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -1.2889 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 1.0461 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -0.5300 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 0.5114 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.4031 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 0.4095 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 1.5764 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 2.0273 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.6012 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 1.0910 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -0.3465 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 -0.8625 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1766 -2.2774 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -2.7890 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 0.3356 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 0.5779 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 -0.7624 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -2.2682 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -1.4658 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 1.9983 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 1.2495 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 -2.2570 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5518 -0.8425 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0382 -1.7900 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 0.0142 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7376 2.0968 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 3.0367 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 2.2661 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 0.5840 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 1.4474 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 1.1690 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0447 -0.2584 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 -2.8890 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -3.8226 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 17544914 > 0.8 > 1 143 20 138 73 152 22 168 158 174 117 39 104 74 179 148 48 26 178 134 38 114 172 61 124 76 170 151 126 137 160 115 157 49 64 55 47 59 122 164 67 40 165 167 109 24 140 89 161 98 166 77 120 79 145 128 93 45 70 153 129 83 100 156 149 144 135 142 111 90 58 21 78 82 6 139 150 62 30 127 106 146 60 169 66 53 108 176 3 36 94 13 118 51 91 56 68 25 125 12 50 155 69 163 7 10 42 177 130 92 113 141 86 4 162 101 46 136 171 147 9 35 19 28 43 18 84 63 175 99 8 154 110 116 123 65 15 34 75 14 159 133 11 16 88 112 97 52 72 27 71 87 80 41 131 37 81 54 96 57 5 31 105 2 173 85 103 121 132 32 107 119 29 95 102 17 44 33 23 > 21 1 -0.08 10 -0.14 11 0.05 13 0.44 14 0.06 16 0.57 17 0.18 18 -0.14 19 -0.15 2 -0.08 20 -0.15 21 -0.11 3 -0.57 32 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.49 8 0.18 9 0.18 > 6.8 > 5 1 3 acceptor 1 5 donor 5 1 4 10 11 13 rings 5 2 18 19 20 21 rings 6 6 7 8 9 10 11 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 010BB6D200000001 > 23.6578 > 25.44 > 10554248 39 16298675993501444706 11045515 52 18040149621988431397 11089746 13 8070021147625575450 11370993 144 14979963579368140167 11796584 16 18200313213026223070 12236239 1 18335140869516498892 12553582 1 18268699667010142371 12616971 3 18187094922570377080 12633257 1 15625941001534907759 12760667 363 18272365408849526687 12969540 114 15285357331723447768 13167823 11 18408039602275362620 13941219 33 16271938094741756727 14211702 104 18201165347660639278 14251732 14 18342187707941848708 14251740 79 18186802508718230395 14251751 18 18202280320938026210 14251757 5 18263646319737371171 14251758 9 8574448533764840056 14251764 30 18118691148149593211 14289585 56 17095517353879197582 14461889 52 18201427109206511770 14576447 43 18260827107493215778 14931854 50 17968926600647683419 15183329 4 17603302653093584314 15209294 21 9583522009898351321 15537594 2 18333734594134056867 17349148 13 17676200260797636272 17780758 139 17561086908434408507 17834072 33 18333452040972835332 17844677 252 16343698816250357288 193927 3 17917436444641650245 200 152 18040997319324465520 20621476 21 17703522038147654550 20621476 30 18411704249046487518 20739085 24 12607412108860180784 21054139 6 18260264149119080818 21150785 3 18260555541649563958 21315763 191 18341620321498161409 21403212 168 17988374689837455291 21623969 137 16056881321462315070 21709351 56 17821730507411346364 22393880 68 18114452409921314725 22950370 63 18339081600710521591 23402539 116 18186804643179559488 23402655 69 17895472501496851804 23559900 14 18272076241069853281 238078 22 18412262839887379561 25122255 55 17988934318974392438 2838139 119 14418124128095247750 3004659 81 18259978292763804163 329604 57 18335704987247597359 338550 245 18413110528998191422 351380 3 18411699919845676823 484985 159 18272092712954852075 5104073 3 17989488532610841136 531348 171 17823691954281751613 5326457 24 18337670798432971386 559249 180 18339078194706289389 602551 16 17917990585706779222 6437827 68 18272090448737363310 7062679 117 18412544288708761720 7495541 125 17703784830412168680 7970288 3 18270113660138365759 8217 86 18190465046474867227 > 424.04 15.2 2.5 1.25 9.15 0.31 0.02 7.83 2.8 -3.68 0.05 0.34 -0.01 -1.01 > 864.246 > 248.1 > 2 5 10 $$$$