98523 -OEChem-12282220033D 56 58 0 1 0 0 0 0 0999 V2000 -1.0304 -2.2776 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 2.3689 -0.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 3.1217 1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 2.6134 -1.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 -1.0483 0.1509 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3875 0.1417 -0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3512 -2.3668 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 -1.0428 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 0.1057 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 0.2351 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 1.4307 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 1.4771 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -1.0914 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 -3.5330 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 -2.7697 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 1.2225 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -1.1419 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -0.0127 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 2.7733 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 1.1671 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -0.1060 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -0.5218 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 2.3391 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.6727 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -1.1112 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9774 -1.3002 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -0.8795 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.0186 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 -1.9029 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.1036 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5932 0.1077 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2134 0.3639 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 2.3867 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -3.2866 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 -3.8019 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -4.4261 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 -2.9010 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 -2.0380 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -3.7130 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -2.0766 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 2.7691 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 2.9187 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 3.6363 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 0.8362 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -0.8350 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 0.2153 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -1.4735 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 3.0706 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9897 0.2809 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6831 -1.4109 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -0.3624 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 -2.0532 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 3.9068 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0406 -2.0685 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6088 -1.6121 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3848 -0.3679 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 23 1 0 0 0 0 3 53 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 98523 > 0.8 > 1 9 2 8 3 7 6 5 4 > 22 1 -0.36 10 0.14 11 -0.29 12 -0.28 13 0.08 16 0.08 17 -0.15 18 -0.14 19 0.14 2 -0.53 20 0.09 21 0.14 23 0.63 3 -0.65 33 0.15 4 -0.57 40 0.15 48 0.45 53 0.5 6 0.28 7 0.28 9 -0.14 > 5.8 > 11 1 1 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 3 7 14 15 hydrophobe 4 21 22 24 25 hydrophobe 6 1 5 6 7 9 13 rings 6 5 6 8 10 11 12 rings 6 9 13 16 17 18 20 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 13 > 000180DB00000001 > 76.0552 > 55.925 > 10050765 1 18265335186750597688 10411042 1 18121501521440197771 1100329 8 18409728452183521889 11405975 8 18338513152708227848 11524674 6 17275096211562055646 11578080 2 13325753738084075250 12236239 1 17531248314709061626 12553582 1 18189035573747023826 12643181 29 18411697652556826590 12788726 201 17702100257880090744 13140716 1 18335972172783549697 13583140 156 16628822105522215146 13914758 101 14764071103725876986 14178342 30 18119795061664939545 14420673 8 18410858741926794286 14790565 3 18049443647443028728 15042514 8 18265615571481205731 15183329 4 18261107453078474990 15196674 1 18263641938949148803 15475509 8 18268158569607463732 1601671 61 18337388227880384464 16087824 20 18192431870840350557 17492 89 18122343750834627523 1813 80 17023453244323218052 18603816 31 17417513740889335982 18681886 176 18342729707155823377 19319366 153 17531526460622499202 19591789 44 17905041456856878811 20286276 3 18265618873540364416 20691752 17 17023732541798722232 21033648 29 17631712951096775818 21267235 1 18335704966273823483 21781055 127 17702126719369286537 23558518 356 18116151262776138091 23559900 14 18341607183135570704 249057 3 18411699876473659941 3004659 81 18260268539144901550 3178227 256 18262533480936469153 335352 9 18409728439440759005 350125 39 18335700521125194189 4017518 198 17775001250383479798 437815 12 17989208119049850784 44062 13 18341615953342945942 5104073 3 18264766743612834643 5265222 85 18341899640718223134 559249 180 18412262813658464366 59755656 215 18269558252458349798 6328613 192 18335143102810289844 7226269 152 17988362568232042049 9709674 26 18120370118846045714 > 511.59 13.77 3.57 0.96 22.37 0.05 -0.1 -2.49 -1.26 -2.85 -0.08 0.21 -0.16 0.01 > 1082.033 > 286.8 > 2 5 10 $$$$