69890869 -OEChem-04192416263D 44 47 0 0 0 0 0 0 0999 V2000 -4.2725 -3.0339 -0.0784 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 2.2944 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 -0.2729 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 0.1588 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9279 1.3503 0.5113 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 0.8699 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -1.4705 -0.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -3.1170 -0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 1.5108 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -0.9026 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 1.9255 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 -0.4294 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6824 0.9067 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -0.1644 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -1.3380 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 0.5656 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 -0.7654 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -1.7399 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -0.9056 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 0.4362 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.5689 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 -1.0719 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 1.2724 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 -0.0493 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 2.8482 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 -0.4470 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 2.2607 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 1.5169 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 -1.2941 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 -1.7215 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 2.0264 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 2.9003 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -2.3873 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5746 -1.5985 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9067 0.8252 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 2.6097 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -3.4806 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 -3.7251 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 3.2812 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 2.0854 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9630 3.6415 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0805 -1.0741 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4886 0.5279 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 -0.9193 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 20 2 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 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 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 69890869 > 0.8 > 3 9 16 5 14 20 17 4 13 21 8 15 19 7 10 2 6 11 1 18 12 > 31 1 -0.08 10 0.51 11 0.14 12 -0.14 13 0.17 14 0.72 15 -0.15 16 0.31 18 0.41 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 4 -0.84 5 -0.62 6 -0.62 7 -0.62 8 -0.9 9 0.37 > 3.8 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 8 donor 4 4 6 7 14 cation 6 16 17 21 22 23 24 rings 6 4 9 10 11 12 13 rings 6 5 12 13 15 19 20 rings 6 6 7 14 16 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042A733500000003 > 128.9074 > 50.811 > 10 15 18335425689761075968 100830 39 18409728434966794101 10319926 262 18341600556106236106 10411042 1 18050566550349214391 10595046 47 18264489653877022596 11578080 2 16589693562393023959 12107183 9 18119802517822948786 12166972 35 18335706074064708020 12236239 1 18040716952886907200 12403259 415 18343858931024688953 13402501 40 18342174453768108168 13533116 47 17417816098271196014 13668630 136 15140682483723619698 14251764 18 18343023327946534315 14341114 176 18412266142843531712 14420673 8 18337111164484485274 14933364 13 18411702080330063464 15021287 119 17531250581945444229 15042514 8 18192717958901704163 15131766 46 15939246925473860998 15183329 4 18410289212141211986 15196674 1 18411699907065919254 15927050 60 18410854352059605635 17844677 252 18338523044323943272 1813 80 17022902346564455108 19141452 34 18410291454240838710 20281389 69 18411418419062239336 21033648 29 18341599421823926336 21065198 57 18340204215125495368 21130935 74 18272933856140073450 21133410 127 17900527179820888565 21236236 1 18342737455414163463 21267235 1 18335991921032522842 21279426 13 18341334371054797846 21315764 268 18338513144240339821 21421861 104 17823685392621588026 21792934 111 18409451397646102129 21859007 373 18043239159251793612 23402539 116 18343014506072964349 23559900 14 18271237322050040984 3004659 81 18408325472106046788 32027 91 17771359577715005966 335352 9 18411138047585863615 350125 39 18411983602340261812 3545911 37 18342740724026271616 4073 2 18187087299752383482 4214541 1 18411699898286132524 5104073 3 18263089816713692003 559249 180 18335699416780366602 5969126 39 18200303463936258631 59755656 215 18339361855805718286 6328613 192 18335426785832785524 67856867 119 18264771141712657764 7226269 152 18060137613493276505 9981440 41 18334864892235532451 9995097 60 18342739607160863934 9996256 80 18412825815040775275 > 510.36 17.34 2.91 0.8 15.48 0.53 -0.08 -1.76 -3.32 -4.16 0.46 -0.55 -0.07 0.63 > 1100.882 > 288.7 > 2 5 10 $$$$