3557268 -OEChem-05241309093D 44 46 0 0 0 0 0 0 0999 V2000 1.1535 -1.9809 0.1411 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -2.3597 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 2.3978 0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 2.6464 -0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -0.1736 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 -0.5556 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -1.5638 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 -0.1137 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 -1.0310 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 0.4155 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 -0.5945 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -1.1537 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -0.3800 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.5011 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -0.1444 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -1.5223 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 0.3906 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 1.9162 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -2.3680 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3834 -0.4456 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -1.8102 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 3.7967 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 4.1325 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.3238 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 -2.5065 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -1.8094 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 0.6636 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -0.9557 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 -0.1796 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -1.8028 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3909 0.6567 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 1.3494 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 -0.1571 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -1.4730 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.7925 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 1.4557 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -3.4373 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -0.0231 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.4525 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 4.3732 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 4.0357 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 5.1955 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 3.5451 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 3.8822 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 18 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 35 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 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 3557268 > 0.8 > 1 9 58 40 52 14 57 74 16 51 67 45 30 28 5 41 29 63 36 7 32 34 64 33 54 61 26 71 6 65 19 42 43 75 15 24 48 20 56 35 68 18 73 70 50 62 31 10 17 2 46 38 47 8 25 11 44 55 39 37 69 60 66 53 12 4 72 22 21 3 13 23 27 49 59 > 21 1 -0.08 12 0.57 13 0.1 14 -0.09 16 0.04 17 -0.15 18 0.81 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.28 3 -0.43 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.49 6 0.06 > 7.2 > 6 1 2 acceptor 1 4 acceptor 1 5 donor 5 1 13 14 15 16 rings 6 15 16 17 19 20 21 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0036479400000001 > 49.1466 > 30.507 > 10688039 33 18040999509815887061 10906281 52 18337409209312752398 1100329 8 18336829809170506802 11265709 11 18410011014082032420 11545043 162 16950289533414109011 11646440 116 18409169921745894347 12107183 9 17552366466608060363 12166972 35 18202280346902762409 12236239 1 18060137647916467271 12293681 4 18260561003956694115 12516196 113 18410570699554594018 12553582 1 18409156702021367890 12616971 3 18272094928952209343 12633257 1 18409168835341000007 12788726 201 18263077739133851682 13004483 165 18337942403595590618 13009979 54 18060150850803736587 13134695 92 18338793523915507125 13140716 1 18337112396770399106 13583140 156 18115311202103023723 13590594 115 18409168788159851625 13782708 43 17386013922580820307 138480 1 14952654570571583241 13862211 1 18408880716176638698 14464042 87 18342463629341430584 14866123 147 17616528454672349322 15042514 8 18048878486140002048 15238133 3 18189069632837512229 15885798 251 18410293584159203138 16087824 20 18265896848636518541 17349148 13 17917432051206773431 17980427 23 17560804351110257409 18335252 114 18338502085764442565 18681886 176 18271232941299917619 20612939 158 18261955253404158285 20642791 13 18338514119777502062 21029758 11 18409161121384310558 21033648 144 18264197192173619679 21033648 29 17385987508420705551 21033650 10 16557376827739158867 21041028 32 18410854339157931356 21133410 38 16978995299973974689 21267235 1 18337114475835588294 21478907 32 18265048042400933196 21641784 216 17969238771470400812 221357 26 18261943103416386327 23402539 116 18272646827469357999 23559900 14 18268136734062627531 24771293 8 18200302355765831896 345986 75 18116134598218621114 4015057 19 18264485264800540179 5104073 3 18336543936147409130 653340 110 18269832008830262056 67856867 119 18129094692499790185 7164475 11 18337956663081945316 7471813 234 18342729745620657269 9777508 108 17908698436963356224 9971528 1 18341043103404907048 > 454.59 12.04 3.8 0.87 6.14 5.33 -0.01 -7.08 -0.79 -0.61 -0.06 0.74 0.01 -1.29 > 957.66 > 255.9 > 2 5 10 $$$$