14236566 -OEChem-09272321103D 44 46 0 1 0 0 0 0 0999 V2000 -1.2541 0.8173 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -2.7792 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 3.0719 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4615 0.3395 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 -0.4168 -0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5048 -1.5526 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.4708 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 0.7275 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -1.7080 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 -0.2150 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 0.7016 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 -0.4883 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 1.9174 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.9024 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 0.6731 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -0.3341 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 0.0907 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.4441 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 -0.1472 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 0.2773 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1145 0.1585 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 -0.5815 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 -0.7473 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -1.6804 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -0.6493 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 -2.4937 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -1.3590 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -1.4184 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 2.8546 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 1.6032 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -0.0755 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.5716 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 0.1993 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 1.2174 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8933 -0.2413 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 0.5175 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 2.9035 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 0.0907 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 -0.7979 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2082 -1.6649 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -1.8706 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -2.6287 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -1.4512 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8008 0.5432 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 21 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 14236566 > 0.6 > 3 8 36 42 48 23 15 57 53 17 50 7 6 29 27 41 49 18 37 38 59 4 28 12 43 46 34 25 9 54 19 56 55 62 33 39 22 58 47 5 51 20 60 61 52 31 26 11 32 44 14 1 30 45 35 16 10 40 2 21 24 13 > 33 1 -0.36 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 0.08 15 0.28 16 -0.15 17 -0.15 18 -0.29 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.28 23 0.14 24 0.14 28 0.15 29 0.15 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.53 44 0.45 5 0.42 6 0.06 7 0.09 8 0.08 9 0.42 > 3.6 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 22 23 24 hydrophobe 6 1 5 6 7 8 9 rings 6 10 16 17 19 20 21 rings 6 7 8 11 12 13 14 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 18 > 00D93B9600000003 > 63.4641 > 40.626 > 106641 1 8718536216621764341 10670039 82 17895193255866631316 10693767 8 18200585913417163526 11796584 16 15769776870343613294 11991303 11 17531252793654012139 12011746 2 18333170561352926360 12166972 35 17703791435354679409 12236239 1 17846213384667218361 12403259 415 17895462700803371861 12670543 26 18408321064599247660 12895836 83 16878516742942093982 13383665 225 17096651994460920509 13533116 47 17704353295114193072 13540713 4 18047761674368062616 1361 2 17917435289881543430 13862211 1 18412542081501941946 14251751 18 15482382144630474287 14251757 52 15864072083064305076 15048467 5 13479134600910090276 15099037 51 18409448111362708490 15183329 4 18273500056945355334 15188451 53 14836129819436012998 15475509 8 18270694073354316148 17834072 8 18409167722917628636 18222031 100 17989494013711419764 19784866 240 16630535029048544006 20567600 234 9727626203227266070 20612939 158 18411702122784279985 20771845 171 17095523955270538602 20832881 197 18341894095524885080 21033648 29 17604970637965827213 21267235 1 18413674617222901625 21279426 13 18337113457458373170 21307412 95 18200331973850178198 21521239 73 18130215051566953679 21637258 2 16128368264274755910 21641784 216 17822296725919789820 21781051 124 17895484707925783027 221357 26 18410852148909324004 2215653 11 18342745126388836230 23402539 116 17203608190285145481 23536364 44 18339072671241950780 23536379 177 16845855697818716785 23559900 14 18340770459545835736 23569914 2 14349134322092235886 23569943 247 17986399884295568918 25147074 1 18194118512669615123 29717793 49 17917711322496009180 3004659 81 17561366184350862046 335352 9 18408885153061952038 34797466 226 15357700760351691090 3545911 37 18187361043845573963 404807 14 15764188959389743174 4058900 60 17531809035163104147 465052 167 13254794651184344814 474 4 18409723002534330217 5104073 3 10807349971587813951 59682541 35 9655566414344849878 59755656 215 18408886204801509999 59755656 520 18408884049487959255 6138700 20 18339927022152427838 633830 44 18266446779846824023 9971528 1 18131063874876049008 9981440 41 16476247421206818633 > 470.43 16.91 1.99 1.35 4.26 0.43 0.64 -2.12 7.94 -2.38 -0.55 -0.42 -0.42 0.53 > 1018.096 > 258 > 2 5 10 $$$$