68684577 -OEChem-05032417043D 51 54 0 1 0 0 0 0 0999 V2000 -1.5131 -3.1808 -0.6171 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -2.6803 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 2.6759 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 1.3139 0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -0.4114 -0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -1.0252 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 1.2441 -0.5207 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5757 2.2122 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 2.0411 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 0.1199 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 1.4200 -2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2931 1.0986 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 0.4527 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 0.1950 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -0.3190 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -1.7254 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.0163 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 -3.2515 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -1.5254 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -0.7896 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 0.6042 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 -1.4730 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.3148 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 -0.7624 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 0.6314 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 3.2971 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3796 0.5394 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 0.7518 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 2.9201 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 2.8015 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 2.6934 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 2.6917 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 2.0959 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 0.8669 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 1.6698 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 0.4869 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 1.0214 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.1717 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 0.7443 2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -0.6525 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -1.0817 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -4.1661 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 1.0912 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -2.5536 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 -1.3581 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 4.3786 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 3.0310 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 3.0965 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2122 1.2426 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3217 -0.0278 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6096 -0.0975 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 68684577 > 0.8 > 1 48 41 75 65 15 4 20 60 52 59 50 42 27 28 78 14 35 47 10 38 51 71 18 54 7 22 32 68 76 74 77 19 8 29 53 61 30 37 11 57 67 72 2 63 36 43 13 33 49 69 5 39 6 55 34 25 16 21 45 9 70 66 3 56 73 23 44 46 58 62 31 12 40 26 64 24 17 > 28 1 -0.08 10 -0.03 13 0.3 14 0.14 15 -0.29 16 0.72 17 0.14 18 -0.11 19 0.33 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.47 6 -0.57 7 0.14 > 6.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 17 18 19 rings 6 20 21 22 23 24 25 rings 6 5 7 8 10 11 13 rings 6 7 9 10 12 14 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04180B2100000001 > 86.8255 > 40.625 > 10 15 18260551138622354793 10670039 82 18336844038697677084 10939801 23 18261957478815370308 12107183 9 18337377259404764786 12403259 118 18261677081542654211 12422481 6 18041267769547291396 12596602 18 17386002918172656241 12633257 1 16732985357750567546 12760667 363 10737283537478954259 12788726 201 17612887297447586022 12925494 130 17977948978211515769 12978246 48 18408324397283424821 13402501 40 18130785689395887865 13617811 41 18411976962912588609 14294032 229 18058172911064475815 14950920 106 17313104214940389490 15238133 3 18340769346980494208 17810953 82 18409735045079218214 17818456 19 18336545006079100676 18222031 100 10953740023361991703 20511986 3 18042390478188165196 20715895 44 18047184160112618005 20739085 24 17675923218796569142 21033648 29 18058717118085780514 21315764 268 18263641771281829023 21792934 111 18189058604184896545 21859007 373 17169535325846966125 22149856 69 18269297707231215411 23559900 14 18266471909986212671 245318 6 17679042605508295077 3459 39 18200859751935948072 3472631 163 17846215600374347396 3680242 22 18335424568880373064 38570 142 17170138051856512684 469060 322 18267887114815887625 474144 1 17677631914920772620 5104073 3 18335710395165435203 513532 50 17988373580986956302 59682541 52 16199882691368953318 6371009 1 18409721889800664741 653340 110 18266740177727517276 6700243 42 17337063802024268854 7064713 232 18409726266350921868 7808743 9 18341889744543808914 7970288 3 8142091952550707761 960060 61 12247680469710067850 9961470 85 17763742092422673313 9981440 41 18335425681593660987 > 531.93 15.62 3.52 1.32 6.77 0.86 -0.06 -9.76 6.76 1.2 -0.81 -2.23 -0.39 -0.82 > 1135.459 > 297.9 > 2 5 10 $$$$