62709 -OEChem-04242408303D 52 53 0 1 0 0 0 0 0999 V2000 0.9185 -0.0311 -2.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 1.5325 1.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 0.0935 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 0.8064 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 0.6870 -1.5597 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3868 0.7331 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1047 -1.4351 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.4117 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 2.1982 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 -0.7162 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -2.0729 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.1372 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 -2.0261 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 1.2182 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 2.6564 -3.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 1.4747 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 2.9168 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -3.4384 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 0.1474 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -3.3917 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 1.5030 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -4.0979 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 0.9675 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 0.4518 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 1.8613 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 0.5245 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 1.1162 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 2.4377 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 2.7862 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -1.2462 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -0.8254 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -1.2468 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -1.5736 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -0.8229 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -1.5609 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 1.6478 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 0.1257 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 2.3830 -3.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 3.7458 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 2.2277 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 0.5545 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 1.6103 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 2.2641 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 3.3407 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.0241 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 3.5553 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -3.9883 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 -0.2803 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -3.9034 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 2.1376 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -5.1602 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 1.1859 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 13 35 1 0 0 0 0 14 21 2 0 0 0 0 14 36 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 62709 > 0.8 > 2 5 6 4 3 1 > 30 1 -0.68 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 0.27 17 0.27 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 0.29 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 51 0.15 52 0.15 6 0.27 7 -0.14 8 -0.14 > 7 > 6 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 cation 6 7 11 13 18 20 22 rings 6 8 12 14 19 21 23 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F4F500000002 > 107.4524 > 30.446 > 10165383 225 18338240367125869304 10382601 240 17972046842209524355 10756046 70 17822864206746599164 10948715 1 18060698364333446313 11578080 2 16766811931542005720 12788726 201 17903649818665049827 13009979 54 17830452039943538490 13140716 1 18266456516554008827 14178342 30 18263941968437889953 14817 1 11809162552046448308 14863182 85 18265634121059341577 14943834 7 17610355100455851284 15420108 30 18196638628049799011 16945 1 18200865305091265026 17980427 23 18041284352542881485 17980427 26 17915446208515801956 20567600 347 18340211791337315483 20600515 1 16890280563417569794 20723712 36 18041290893245278053 21033648 29 18341891904738539385 21330990 113 18119538630647325700 21421861 104 17623306974101240377 21524375 3 18272369733058414297 22112679 90 17750794540061965156 23419403 2 17323787868769065756 23558518 356 18127115584027414536 23559900 14 18131354120739908720 25222932 49 17774424042024475181 376196 1 17203603757457202384 404807 78 17827043455968507951 427121 178 18342468006129110361 5845 1 16975856683115649534 68419 9 17684105933831549804 6992083 37 18042399291254854076 7364860 26 17911525294311400075 81228 2 18045762727589692506 9925002 15 18045781457720699877 9999458 23 18200878357360006905 > 462.48 5.54 4.26 2.24 0.76 4.01 1.67 -4.24 -3.5 -2.9 0.51 0.7 -1.6 -0.55 > 967.773 > 261.6 > 2 5 10 $$$$