53262913 -OEChem-04242412103D 50 53 0 0 0 0 0 0 0999 V2000 1.3628 3.0362 0.3922 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -2.4614 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 -1.4299 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9255 -1.0642 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -0.2769 -0.1442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 0.6346 0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 0.8976 0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 1.9818 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 0.9204 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 1.2857 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 -0.0073 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 1.7948 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -0.8211 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 -1.4629 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 0.9834 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 -0.3152 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0677 -1.4800 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 1.4794 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6412 -2.8260 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 2.8162 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 1.3458 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -0.4268 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -0.5942 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -1.6675 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 0.3214 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5738 -0.9099 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 -1.8255 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 0.1635 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7127 -0.0918 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7146 2.8833 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 2.2425 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3654 1.2737 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0656 0.6484 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 2.7991 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -1.8282 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -0.9541 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5547 -0.6982 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2459 -1.2864 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4975 -3.0489 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7174 -2.8447 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1803 -3.6325 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 3.6628 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 1.6496 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -2.3893 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 1.1507 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 -2.6629 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 0.9063 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7628 -0.3679 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5209 -0.1069 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5840 0.9070 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 53262913 > 1 > 1 16 19 7 8 12 4 10 6 20 14 9 11 15 13 17 3 18 5 2 > 37 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.06 18 0.17 2 -0.57 20 -0.11 21 0.44 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.36 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 > 7.6 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 21 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032CBA4100000001 > 90.3435 > 45.758 > 10411042 1 18411983576381502577 10670039 82 16443058383944728997 11135609 99 18340769350758581719 11315181 36 18271807895512611273 11409948 8 18272361032541434488 11756154 67 18334858351042012111 11828042 226 18058447768488484144 11963148 33 18410004408523564942 12089408 11 17603304826647157592 12516196 113 18272086080855518416 1361 4 18263361399996396538 13668630 136 18412263921675435839 13673619 4 18261111894122242437 13685833 64 18342458144625872001 13690498 29 18260542325750513493 14068700 675 18040719155973665364 14178184 131 18059571455748567719 14202775 3 18200315417242174286 150020 25 18412260598140992572 15183329 4 16370725924452014220 15419008 91 18264747957205465404 15461852 350 18260553312023583966 15510794 2 18413385432088713581 15510800 12 18261118525583357571 15849732 13 18273492364790686940 15979999 66 18186241736561746156 18335252 98 18272652338461128950 18603816 31 17346029087526643623 18608769 82 18412543227778551703 18643901 69 18186239537864316143 18681886 176 18335415781667351360 20105231 36 17846787287383603990 2026 5 18412826876452267639 20721686 124 12396288254509592552 20771845 171 18042690696835400308 21033650 10 17095518445022929877 21049683 271 18342739629216774312 21130935 74 18128256684799885986 21267235 1 18410576206214143161 21585482 111 9366807173364980331 21682296 61 18411422843558652827 23522609 53 18050603809064107961 23559900 14 18411130364090584489 23569917 315 18198911311045062798 23569943 247 17762062043620201858 23576562 1 13190918579140929603 25223398 141 15069493547000909624 2747138 104 18201717345473459312 3004659 81 18113899355836488800 335352 9 18336539431665770469 3383291 50 18409730690294435283 3627633 1 18339925900686916185 4325135 7 18343863291492309932 4461854 278 17632300102727264927 54039377 194 18411702101393398095 54583773 228 18334864965561121820 5718773 13 18340206392795526175 57527295 17 17749100046862971513 58083652 198 16056584457106398777 59682541 35 18131062750116259288 6138700 20 18408886231151575403 6201320 215 15575539246931741212 636775 8 18412551998491796814 9953998 17 12319736973422200055 9962374 69 18200867500046478335 999808 66 18411984667872173887 > 568.1 29.36 2.84 0.8 21.7 0.54 -0.05 -21.78 -0.91 -3.66 0.08 -0.02 0 2.25 > 1227.885 > 315.4 > 2 5 10 $$$$