68862680 -OEChem-04232421173D 45 47 0 1 0 0 0 0 0999 V2000 1.8499 2.9202 0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 2.5915 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 0.9845 -1.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 0.9572 0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 -0.1758 -0.9359 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 2.1690 1.9253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 1.8866 -1.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8834 0.7136 0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0068 1.0618 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 2.5468 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 1.7420 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 -0.5564 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -0.4059 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -0.9366 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 1.9181 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 1.5414 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -1.2308 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -1.3113 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 -0.9711 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -2.2768 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -2.5636 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -3.0872 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -2.4809 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 -2.1407 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 -2.8956 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 2.6851 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 0.5832 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 1.3798 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 3.2029 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 3.1548 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 1.8068 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 1.4927 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 1.0002 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 2.5916 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 -0.8628 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -1.0006 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -0.4018 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.6965 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -3.1911 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -4.1235 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 -3.0687 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 -2.4620 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 1.6016 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 2.9426 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -3.8058 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 20 2 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 45 1 0 0 0 0 M END > 68862680 > 0.8 > 1 36 9 26 8 38 46 45 47 27 42 34 28 2 37 13 11 43 44 48 24 29 14 22 15 32 25 40 30 21 39 16 41 33 35 23 17 4 18 10 19 5 7 12 31 6 3 20 > 36 1 -0.57 11 0.63 12 -0.14 13 0.12 14 0.18 15 0.57 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.36 3 -0.9 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 45 0.15 5 -0.63 6 -0.8 7 0.33 8 0.47 9 0.39 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 acceptor 1 6 donor 6 12 18 19 23 24 25 rings 6 13 14 17 20 21 22 rings 6 4 5 9 11 13 14 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 23 > 041AC2D800000001 > 69.174 > 45.7 > 10366900 7 18196940087155650392 1100329 8 15457622903899388458 11135609 12 18041008370549306553 11552529 35 18201997707462809075 12160290 23 16590540151517408884 12363563 72 17676486185091329491 12553582 1 18120393183242437743 12596599 1 18337668607650932714 12633257 1 18126288545283288840 12892183 10 18201994465078979472 13004483 165 18272644693240078535 13140716 1 18341335474650337594 133893 2 16879934055847558453 13544653 18 18338794645334390335 13583140 156 17417232317003657592 13911987 19 17542790162954284597 14178342 30 18409451383901135969 14223421 5 18412544344448624757 14429115 67 18340772658284540227 14863182 85 17831028187946416661 15927050 60 15676895226440470420 17492 89 18413106182079960599 17974551 9 17845371042342863256 19141452 34 18265334997645358213 20775530 9 18335708242748580819 22907989 373 12180132033630581873 23559900 14 18340476837726612457 23572383 38 18117265064019187763 3493558 16 11735398967213443819 3797600 57 16773241828354271298 392239 28 17556847337267987232 4616759 239 17699267890833019274 469060 322 17624935664117244116 5104073 3 18342168934961668682 5486654 36 18338246959251848443 7097593 13 18271816700153285553 7288768 16 15835051796341115608 9709674 26 18410007745596095919 > 482.83 9.2 4.11 1.55 0.05 0.36 0.09 6.42 -2.47 -0.33 0.22 -0.41 -0.69 0.73 > 1042.002 > 264.1 > 2 5 10 $$$$