7187725 -OEChem-04182419023D 48 51 0 0 0 0 0 0 0999 V2000 -2.1134 -0.0629 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 3.3208 0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -1.1547 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 -2.1740 -1.6756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 1.4589 0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -1.0146 0.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 1.2171 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 2.0151 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 -0.2468 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 1.7925 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 3.1691 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -2.9920 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9073 -2.4012 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 3.3917 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -0.8098 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 3.9687 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 3.7859 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -4.3741 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 -3.2197 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 2.1188 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 1.2508 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -5.1792 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -4.6031 1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 1.6380 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.0867 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 0.8236 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7092 -0.7276 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -0.3591 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1977 -0.7191 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.1686 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 4.0831 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 5.0421 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 0.4475 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -2.6076 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 3.7681 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 4.8246 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 3.2481 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 -4.8302 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -2.7845 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -6.2551 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -5.2307 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 2.5525 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -0.2185 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 1.1686 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -1.6436 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0692 -0.6752 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 0.2283 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9686 -1.4705 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 7187725 > 0.8 > 1 12 8 10 13 11 2 7 9 6 4 5 3 > 42 1 -0.57 10 -0.15 11 -0.14 12 0.12 13 0.18 14 -0.15 15 0.63 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.63 7 0.09 8 0.12 9 0.36 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 12 13 18 19 22 23 rings 6 21 24 25 26 27 28 rings 6 4 6 9 12 13 15 rings 6 7 8 10 11 14 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 006DAD0D00000001 > 107.0374 > 50.779 > 10653451 467 18261960777724825891 107951 10 18338803290818675231 10940486 97 18261685826402232556 11014199 57 18193840572783310852 11135926 11 18337948971434614301 11578080 2 16700875267217522401 12107183 9 17763485185249480419 12156800 1 16304356056762111331 12553582 1 17619638315730992156 12788726 201 18267849735636408067 138480 1 16969706581620405779 14659021 117 18340187687869859480 14844126 61 18409167735892533226 14866123 147 18411702097578654059 15320294 125 17825096027216779994 15927050 60 18124595285129947589 15961568 22 16608846835262523442 16719943 64 18266179439865992834 17859628 97 18121780525918214672 20775530 9 17900540387192287258 21133410 171 17403114639776364566 21133410 230 17614896925825341787 21133410 52 16256432026532999996 21133665 82 18054796079470043902 21716022 299 16753171188472197695 21796203 349 16893160265843231696 22956985 138 17395587095408417995 23559900 14 18201991111163812840 23728640 28 18411702062791478761 3298306 158 17834114139149911701 3383291 50 18411134732166821931 3411729 13 17693946189924610945 3737641 26 17762635275138935484 4015057 19 17631429268291226832 404807 14 18122907804764001203 4073 2 18411416216545616576 4408954 64 16666039479290967035 445580 42 18335420175376664442 44802255 64 17749669563320027068 4616759 239 18130493181745018152 484985 159 18334009518806027994 5080951 261 17968360304761192824 5265222 85 18193011334969158788 5309563 4 17547011187665482834 5385378 56 17834968468871298961 57527358 35 15192505632743821483 59755656 520 18263360309132199524 613672 6 17835500992948697962 6669772 16 18052822451027596151 6677587 24 13607536432459406547 9709674 26 18342171224000330256 > 564.26 10.47 7.12 1.34 23.25 6.05 0.37 -3.78 -0.65 -10.42 -2.3 -0.94 1.24 0.42 > 1247.846 > 300.8 > 2 5 10 $$$$