197060 -OEChem-04192419243D 49 53 0 1 0 0 0 0 0999 V2000 5.7375 0.6852 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 1.3254 0.1887 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8884 -1.8418 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -0.0754 0.6462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4524 -1.0015 -0.3054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1908 0.1146 -1.7428 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7330 -0.5616 0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9682 -0.8241 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 -0.4614 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 1.4780 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -0.7862 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 2.0752 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 0.1949 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 0.3792 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 1.7666 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -0.0031 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 -0.3798 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -1.3951 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 0.7061 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -2.1146 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.0014 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -1.3885 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 2.1066 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -0.1508 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -2.0407 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 0.2303 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 -1.6207 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -0.4215 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 -1.8010 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 0.1835 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -1.4544 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 1.9199 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 2.1677 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 1.9626 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 3.1416 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 1.2607 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 0.1244 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 2.4831 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 1.9600 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 -2.8139 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5660 -0.2224 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0059 -1.4540 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 0.1039 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 1.7852 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -3.1979 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 -1.9235 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1048 2.5365 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 2.4310 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 2.4858 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 197060 > 0.6 > 1 4 3 2 > 20 1 -0.36 10 0.27 11 -0.33 12 0.27 14 -0.18 15 0.18 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.08 22 -0.15 23 0.28 3 0.03 4 0.27 40 0.27 44 0.15 45 0.15 46 0.15 5 0.18 > 3.2 > 9 1 1 acceptor 1 17 hydrophobe 1 2 cation 1 3 cation 1 3 donor 5 3 11 14 16 18 rings 6 16 18 19 20 21 22 rings 7 2 4 5 11 12 14 15 rings 8 2 4 5 6 7 8 9 10 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 000301C400000001 > 65.8018 > 45.947 > 10 15 17749668601732739768 11315181 36 11674886593344144070 12236239 1 17918275355081680879 12403259 415 18259704471698136622 12403814 3 18272930488747718723 12507560 40 18261394407916107479 12596602 18 18201730543786673395 12616971 3 18201995500361276406 12633257 1 16845567595802466155 12788726 201 16845023311856145712 128620 24 18408881824187932838 13140716 1 18122349235438675857 13224815 77 18410851028122845550 13544653 18 18334013878392453621 13583140 156 16733245937647891064 13675066 3 18113335301997026478 13760787 5 18343578525758260622 14341114 176 18334582325856768370 146900 427 18272369806553185832 14787075 74 18410009974589105794 14840074 17 18272653471356581756 15081414 286 18411140247311050660 15163728 17 14762688975313919153 15188451 53 15068619430729569299 15196674 1 18338511946175903756 15209294 21 17274827917844646507 17349148 13 18261105262592114178 17492 89 18192429675964064090 1813 80 18335998488095723269 18785283 64 17678470872309946588 19489759 90 15719104751912518820 200 152 18341883087639574495 21033648 29 18188192265197451084 21267235 1 18338805520524159394 21637258 2 15792021138179239155 23402539 116 18201710743528125623 23557571 272 16805323288472291813 23559900 14 16878781574725749898 23622692 88 16559032692915240569 25147074 1 17916023654389866965 3286 77 14057002758367638190 34797466 226 15123225619583121976 3545911 37 18334296479109622526 4340502 62 17168142360494249066 474 4 18113335354106391748 5104073 3 18262232201812614344 542803 24 17418374696794700106 9709674 26 18339923693452748174 > 457.5 12.03 1.97 1.28 5.2 0.35 -0.16 0.87 3.92 1.89 0.01 -2.31 -0.03 0.14 > 1011.063 > 245.2 > 2 5 10 $$$$