60160308 -OEChem-05102421023D 42 44 0 1 0 0 0 0 0999 V2000 3.2117 -0.7450 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 0.0060 -1.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 1.3887 0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 1.9236 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 -1.4339 -1.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -1.2539 -1.5187 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 -0.3946 0.3963 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3123 -1.6618 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 0.1274 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 -0.2694 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 0.6642 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2476 0.4420 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 0.4983 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 -2.5284 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 0.0198 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 2.1963 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 -1.2753 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 0.8725 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 3.5752 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 -1.7174 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8411 0.4305 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 -0.8646 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 0.1932 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 -1.3814 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 -2.2628 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 -1.6553 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3488 -0.1030 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 1.3765 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 0.7045 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 0.1787 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 1.5938 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -1.9603 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -3.3821 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -2.9230 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -1.9489 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 1.8830 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 3.5916 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 3.9012 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 4.2902 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 -2.7253 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 1.0942 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 -1.2087 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 16 2 0 0 0 0 4 11 2 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 60160308 > 0.8 > 1 18 15 49 59 72 67 73 23 74 11 37 71 60 22 46 51 38 70 9 53 66 56 21 28 29 69 64 32 63 61 50 26 43 65 16 34 68 24 47 12 39 52 20 54 14 8 35 31 44 45 7 30 33 48 19 62 25 6 17 57 55 42 5 41 13 27 40 58 2 4 3 10 36 > 25 1 -0.87 10 0.23 11 0.11 13 0.4 15 -0.14 16 0.48 17 -0.15 18 -0.15 19 0.14 2 0.31 20 -0.15 21 -0.15 22 -0.15 26 0.4 3 -0.62 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.23 6 -0.42 7 0.37 9 0.41 > 5 > 8 1 1 cation 1 1 donor 1 14 hydrophobe 3 2 4 11 cation 3 3 4 16 cation 5 2 5 6 10 11 rings 6 15 17 18 20 21 22 rings 6 3 4 9 10 11 16 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0395F93400000001 > 44.4716 > 40.894 > 10074138 170 17691102861139058480 105312 117 10591747827397857576 11552529 35 18053102019340234867 11796584 16 17313935316897936082 12403259 118 17703799124263620833 12422481 6 17559672833138440846 12507557 5 18273498975019772009 12553582 1 18272356569621968622 12596602 18 18202281420244140770 12633257 1 18342188794985591715 12644460 14 18338514274043351728 12788726 201 18341335483942119592 13103583 49 18412271605804425963 13140716 1 18129658750106407119 13257819 101 12679460854933046408 13540713 5 17700682128145421925 13583140 156 18335127701162730439 13675066 3 16917353640485638127 13955234 65 18043817695831467980 14022347 108 18271823297876803478 14251764 30 17822009787665075978 14341114 176 18340777043340225785 14576447 43 12468637287478467801 14739800 52 16484989509125506864 14787075 74 18186805785677699202 14790565 3 18200882876198677092 14950920 106 18197235813577888835 14955137 171 18130519586333631828 15042514 8 18125157126781580328 15163728 17 12966848021598728792 15209289 33 18259705614238883475 15209294 21 16774075142182980663 15475509 35 18113617919113493010 15475509 8 17488210182566236636 15527383 91 18410860975357118109 15685185 35 17610360599101681396 15842332 3 17415264307117125949 1601671 61 17917720101778148220 17870717 6 14851605479967358339 17980427 23 16558454383615787352 1813 80 18187094931312858012 18785283 64 18266744769131621492 200 152 12251897109835028095 20028762 73 17916862560024118191 20681677 274 18266742561929277387 20739085 24 18343308088895454008 21029758 27 18411416207138459220 21267235 1 18410858721148030406 21637258 2 17095234817976693514 22182313 1 17701543892096021732 22393880 68 12468640581675984419 22950370 63 18408886222324121010 23379529 103 14708934006203113289 23402655 69 10665213870303716615 23559900 14 17168139083492211413 25147074 1 17772461537204328957 2838139 119 12463570651502705210 2916195 48 14117795817261691923 314194 84 18334852831487245354 3286 77 18337113466349020597 33382 64 17386008325868791218 3472631 163 13542464242109560251 34797466 226 15719399463809566206 465052 167 18409454695495033534 5104073 3 18128548231332169731 7495541 125 18260267486076262284 > 422.86 12.57 2.62 1.45 0.3 1.44 -0.14 -7.44 -5.41 -2.26 -1.16 0.66 -0.4 -0.83 > 900.878 > 232 > 2 5 10 $$$$