54706027 -OEChem-04262404493D 48 50 0 0 0 0 0 0 0999 V2000 1.2459 -2.0299 0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 2.4926 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 1.2932 1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -1.2143 0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -0.7157 -0.2813 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.0722 -2.3372 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.8708 0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 0.4470 -0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 0.8052 -0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3639 -1.1176 -0.2474 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6051 -0.5045 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 1.8463 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -1.4470 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 1.3136 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 2.1770 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 0.2900 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.0080 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -0.9396 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -2.8021 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 2.7853 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -2.2856 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 -3.2176 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 0.7357 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 0.3539 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -0.0958 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -0.5849 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 1.7152 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 -0.1624 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 2.1376 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6175 1.1988 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 1.4860 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 2.7728 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 1.3039 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 2.8966 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 -0.2670 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 -3.5700 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 2.0673 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 3.6695 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 3.0941 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -2.6033 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -4.2663 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -2.7554 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -0.0079 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 1.7043 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 -1.6421 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 2.4758 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 3.1973 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6408 1.5646 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 42 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 25 1 0 0 0 0 9 44 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 54706027 > 1 > 1 16 9 17 6 2 7 10 14 8 4 11 13 19 5 18 12 3 15 > 39 1 -0.53 10 0.91 11 0.12 12 0.3 13 0.03 14 0.62 16 0.03 17 0.05 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.62 24 0.09 25 0.54 26 -0.15 27 -0.15 28 0.13 29 -0.15 3 -0.57 30 -0.15 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.52 7 -0.48 8 -0.43 9 -0.43 > 8 > 13 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 1 9 donor 6 11 13 18 19 21 22 rings 6 24 26 27 28 29 30 rings 6 7 11 13 14 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0342BF6B00000001 > 92.8202 > 67.611 > 10299344 5 18272934917033197667 10411042 1 18123187893446917858 10595046 47 18411139125807712577 10673678 19 18117289257912896732 11135609 187 18339083821742026408 11497681 19 18339635750750902447 11524674 6 16200147717037989999 11672396 167 18340476756581709127 11719270 70 17775282729523015495 12166972 35 18412263935030355953 12236239 1 18131350791201458857 12516196 113 18060695070278159891 12788726 201 17489597722952927736 13073987 5 18273213084542602121 13533116 47 18343018895540077257 1361 4 18341048614291955951 13685833 64 18343018865739446347 13782708 43 18187362074021092187 14251764 18 18202566190072371609 14933364 13 18410855443502394945 15082195 135 18261964058330591372 15183329 4 18338796715503196617 15352257 5 18411981364952925163 15483637 11 18196649820508680486 1577012 14 18060145319176496913 17844677 252 18337395933004565477 18335252 98 18335987571032596491 20028762 73 18130506310827869734 20612939 158 18410297982464482552 21130935 74 18272650130288932195 21267235 1 18201721704828243502 21315763 28 18409728426392306955 22149856 69 18271814501499068321 23081809 10 18273216383198668057 23522609 53 18057070006491696697 23559900 14 18340480088831914712 23569943 247 17825663348914464731 255183 451 18055642712103712566 27425 322 16951129615921223608 3004659 81 18337670824286658210 335352 9 18410296900776445110 335507 130 18411416236838752583 34797466 226 17821728359679849957 4073 2 18187087290777450507 4098825 35 18410011009966510761 439807 62 18343582941564707851 44880568 143 17676203555560143037 45377200 153 16199307767194684031 46194498 28 18113618959286732860 465052 167 18060136509871193630 54039377 194 18129945573077726022 9831232 110 18198346160770342614 > 562.25 22.18 3.19 0.91 34.37 0.46 -0.1 4.32 -4.11 -4.96 -0.64 -0.87 -0.56 -0.84 > 1218.162 > 304.9 > 2 5 10 $$$$