10431286 -OEChem-04242417123D 63 67 0 1 0 0 0 0 0999 V2000 -1.4497 -2.3645 0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 2.3264 -0.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 0.3700 0.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 -1.2770 0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0254 -0.0235 -0.4702 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7941 -2.5315 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 -1.3611 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 0.0309 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8807 -0.1473 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 1.2034 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 -1.1325 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 1.1519 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 -3.8508 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 -2.6997 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 1.2151 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 1.2490 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 0.0802 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -1.1223 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 2.3886 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 2.2660 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 1.6871 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 -0.5844 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -1.3440 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 3.6289 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 2.4018 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 -2.3528 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 4.3568 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 3.7502 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 -3.1429 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -4.1719 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -1.1450 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -0.1029 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 -2.2675 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2535 -1.3998 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -0.3228 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -0.0665 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 2.1935 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 -4.1281 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -4.6717 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -3.7712 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -1.9039 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -3.6154 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -2.7897 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -2.0317 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7629 2.4990 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 3.2971 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2544 2.3264 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -1.2844 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2594 -0.0467 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 2.7880 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.6292 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -1.8677 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 4.1414 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 1.9398 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -1.8253 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 -3.0448 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 5.4080 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 4.3333 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -3.6555 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3673 -2.4579 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2970 -4.7240 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 -3.6900 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 -4.8928 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 50 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 37 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 10431286 > 0.8 > 1 7 8 2 6 5 4 3 > 27 1 -0.36 10 -0.29 11 0.08 12 -0.28 15 0.08 17 -0.15 18 -0.15 19 0.14 2 -0.53 21 -0.15 22 0.26 24 -0.15 25 -0.15 27 -0.15 28 -0.15 3 0.05 37 0.15 44 0.15 5 0.28 50 0.45 53 0.15 54 0.15 57 0.15 58 0.15 6 0.28 8 -0.14 9 0.14 > 4.8 > 10 1 1 acceptor 1 2 donor 1 3 cation 1 30 hydrophobe 3 6 13 14 hydrophobe 5 3 16 17 20 21 rings 6 1 4 5 6 8 11 rings 6 20 21 24 25 27 28 rings 6 4 5 7 9 10 12 rings 6 8 11 15 16 17 18 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 009F2B3600000001 > 78.2257 > 50.971 > 10050765 1 18338518654904614891 10074138 170 15375952331366667499 10411042 1 18337953364663164858 10622 236 17843661486419560935 1100329 8 18409729534710114977 11135926 11 18266166400915559820 11405975 8 18411698824349181931 11513181 2 18199471154528587678 11578080 2 17487603350440919897 11756154 67 18267027150894849838 12107183 9 18340489950488490913 12553582 1 18190725471574319098 12758862 56 18337107848611562498 12788726 201 17632308873562036617 13009979 54 18130511825528454848 13140716 1 18335418006338740483 13583140 156 17415839347572173161 13690498 29 18042406833692180108 13785724 45 18340773629162848766 14117953 113 18194680368103448421 14420673 8 18337957783589108619 14790565 3 18410013217827964985 14866123 147 17909270178804145872 14955137 171 18335426712021282138 15196674 1 18047186638012978193 15250474 111 18125990813771324078 15475509 8 18197788699868923154 15840311 113 18334296488074305149 15927050 60 18196092381609489214 16087824 20 17977386032215295753 16628084 112 17758398465911636626 17492 89 18338797952074852859 17818456 19 18131072619112608401 17844677 252 18338241573679207859 1813 80 16805596010295272893 18603816 31 17273394128649226374 19301679 30 18050291659188272403 20286276 3 18337114586866415226 21065198 57 18338516447201396723 21267235 1 18335707118189725323 21421861 104 17968358135597181904 21781055 127 17131012883690147153 22311459 1 18266177236395191787 23559900 14 18412538821447496082 24771293 8 18270099319869272970 249057 3 18339359660892715851 3004659 81 18114749227323436710 3103668 31 17901668159736792884 335352 9 18338797806277294127 350125 39 18408604729909688920 3633792 109 18189314919226889327 4073 2 18189619530475108800 4144715 1 18261960746820674635 4280585 95 18337665305707675074 460360 51 18265352748787273801 463206 1 18261394399881055066 5104073 3 18261948665051278097 563151 74 16772359964774768234 9709674 26 18263080088291337482 > 600.67 13.98 5.71 0.88 2.73 0.53 -0.12 -8.52 0.67 7.63 -0.89 -0.09 -0.23 -0.16 > 1313.548 > 328 > 2 5 10 $$$$