70789840 -OEChem-05052400273D 49 51 0 1 0 0 0 0 0999 V2000 -4.5376 0.9502 1.2060 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 -2.8853 -0.5502 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 0.1105 2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 2.3816 1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 1.4015 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 0.7101 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -0.8564 -0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.5130 0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -0.6795 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 1.3686 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8044 -0.6466 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 0.2762 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 0.2958 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 1.1230 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -1.0546 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -0.7504 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.6000 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -1.5777 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 0.4216 -0.0398 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9882 1.8016 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -1.2885 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 0.3991 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1207 0.0120 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 2.2507 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -1.2505 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 -2.6001 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 -1.4096 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6566 -0.9408 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 2.1537 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 1.8419 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7630 -0.2116 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 -1.6402 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 -0.2592 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 0.6722 -3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 2.1810 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -1.7169 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 1.2643 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 -2.6301 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7528 -0.3084 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0807 1.7682 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 2.5564 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8603 0.7104 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2115 -0.0137 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 -0.9838 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 2.4021 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 1.5147 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 3.2009 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 -1.6037 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.3936 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 48 1 0 0 0 0 8 21 1 0 0 0 0 8 25 2 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 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 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 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 49 1 0 0 0 0 M END > 70789840 > 0.8 > 1 76 109 98 29 51 68 72 42 108 8 85 87 83 5 88 81 82 99 122 117 58 53 113 127 57 104 80 69 114 95 31 129 105 121 92 75 120 128 124 86 17 60 115 19 71 103 20 45 2 89 12 130 22 97 62 91 74 28 34 119 123 16 106 25 78 84 66 6 15 55 93 110 125 70 79 116 30 44 10 56 61 49 36 38 21 100 43 35 50 90 111 40 59 94 33 126 46 41 47 13 26 39 52 14 102 24 64 18 37 107 27 112 7 77 118 96 23 65 3 4 73 54 101 32 67 48 9 11 63 > 27 1 1.45 10 0.36 13 -0.01 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.06 2 -0.08 21 0.17 22 0.57 25 0.44 26 -0.11 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 48 0.37 49 0.15 5 -0.57 6 -0.85 7 -0.49 8 -0.57 9 0.36 > 8 > 9 1 23 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 21 25 26 rings 5 6 9 10 11 12 rings 6 13 14 15 16 17 18 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 04382AD000000001 > 42.7231 > 45.689 > 10 15 17676776443666394808 10291535 26 17168421563802823973 10319926 262 14851610981213478188 10554248 39 18410291403049417150 10595046 47 18131348562430021043 11315621 246 16702011015821653437 12107183 9 11314305014916515719 12166972 35 12247687080524313632 12236239 1 17203609251020676650 12422481 6 17022903497325702812 13403585 85 16226045595994749653 13583140 156 16443067192838055321 13631057 29 17774992544985670119 13690498 29 16486959718720621533 14251757 5 16844148220986536615 14251764 30 12607404407809609142 14466204 15 14996282487945333823 14528608 73 18131911550863886370 14767858 380 18202558501300092750 14856354 85 16415477190723110805 15183329 4 18412265056127531496 15301273 46 15502653768473574330 15326921 28 12181214979264426055 15352257 5 13254797957961328644 15461852 350 16660365896244373459 17093844 174 14418131833609564957 18927931 339 13326850024935144793 19489759 90 15719395023472719241 20281389 69 17603586339798675420 20567600 254 18261386746253945458 21033648 144 18335140864995048783 21033648 29 17386291978689163831 21150785 3 18342170090149751575 21859007 373 16661474109380874614 220451 1 16916789548292793227 22288116 15 17346317154301661614 23081809 10 17917428688062764482 23559900 14 18340763835872724792 2748736 6 18410011040110519928 2838139 119 18272650147553041584 3103668 31 17769084980252207182 312425 54 14851600003810287568 32027 91 17388815279912430451 328310 630 18409454695257650284 335352 9 18341617015328372750 34797466 226 15626218061601677946 373842 8 16950285139325527724 4015057 19 18413106152109414635 4169191 19 18187089481363810580 4325135 7 17989484121853046037 439807 62 12103574082475817332 504579 68 17417802920968621117 5104073 3 18189631444487762723 6608658 132 17846783974798280104 8863177 126 11095585823728025396 9981440 41 15213578928726371585 999808 66 11887958773884038380 > 510.22 19.56 2.41 1.79 18.68 0.63 0.56 -10.51 3.42 2.34 0.47 -3.09 -0.53 -1.17 > 1049.072 > 296 > 2 5 10 $$$$