46948462 -OEChem-04182418523D 48 50 0 1 0 0 0 0 0999 V2000 0.7425 -2.5642 0.7910 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 0.3189 0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 0.5464 -2.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 2.3305 -0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 -1.6321 -2.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 1.1995 3.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 -0.9359 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -0.2077 -0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 1.1576 -0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 0.0782 -1.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7757 1.1993 -0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1319 -0.4463 -1.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3312 0.7285 1.0135 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7231 -0.7840 0.0898 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4515 1.8145 2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 -1.0552 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.7754 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -2.0700 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -0.1693 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 -2.7770 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 -0.8672 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 -2.1541 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -0.2407 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 1.9244 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 2.1207 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 3.2607 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 -0.7445 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 1.5166 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 0.2887 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -0.1372 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -1.6445 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 2.3677 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 2.5122 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 0.8811 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 2.1353 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -2.2939 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.9091 4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 0.8238 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7815 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -2.7004 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 1.3581 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 1.6772 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 2.6657 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9032 1.1567 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5607 2.6835 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 3.1095 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4494 3.8347 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8949 3.8664 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 4 11 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 23 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 46948462 > 0.8 > 1 10 16 11 21 19 13 2 9 12 18 7 8 20 17 5 14 15 6 3 4 > 32 1 -0.08 10 0.28 11 0.28 12 0.28 13 0.28 14 0.46 15 0.28 16 0.2 17 0.23 18 0.04 19 -0.15 2 -0.56 20 -0.15 21 0.09 22 -0.15 23 0.54 24 0.3 3 -0.68 34 0.4 35 0.4 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.68 40 0.15 42 0.37 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.73 > 6.2 > 16 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 3 24 25 26 hydrophobe 5 1 8 16 17 18 rings 6 17 18 19 20 21 22 rings 6 2 10 11 12 13 14 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC606E00000001 > 58.8813 > 81.293 > 10 15 17676216749862907161 10378564 45 17917436384833647358 10883706 89 16083317858681594265 10912923 1 17023180586576586835 11069576 57 14764077688084880836 11720765 8 17771626746350649878 1200032 147 17023772068751740228 12107183 9 18041826308453515738 12236239 1 17023180604494947026 12390115 104 18338809940150768419 12403259 415 18272939340591277275 12422481 6 16733532819930522775 12596602 18 15864076455784760097 13726171 33 17897468278732256340 14341114 328 16950562211596365715 14347332 77 11887679459639952307 14739800 52 18268127834573561547 14790565 3 18260271837083991501 14950920 106 14923942315287896437 15183329 4 17203334356192033963 15238133 3 18260261954353589840 15348495 7 11458427946981936839 16067690 210 17603298263479356513 17857418 61 11384115219992855141 19246450 95 16446962671882471440 19377110 9 16588032337751403419 193927 3 9367053494059610161 20645477 70 16773809107935660742 20691028 202 18265896844584215701 21033648 29 18343300409208468856 21421861 104 16950553360327982850 21968339 14 16844996979754427992 22289505 5 18131355193933255780 23516275 100 18057584650848402273 23559900 14 18409737257515481006 23569914 152 16910328633147167221 25122255 55 9151163269370775321 268830 7 17023463170045061814 2748736 6 18114452367594439837 2838139 119 18342444959334788099 2916195 48 18342729741710409139 312425 54 11169906174520875487 341906 21 18261391208466366746 3459 39 18188754098828471657 34797466 226 17346596421918415055 350125 39 17970626290435313494 3680242 22 18040991821845454656 3918712 181 18334287674295784821 44249763 50 17916006027559078263 44317340 157 17917716794721953799 495365 180 17988924500826826822 5104073 3 17530963626432169554 5283173 99 18411703201179306191 59682541 52 16845291571450607453 7064713 232 18114175362902749710 7808743 9 18333449833676052475 960060 61 14620790509310094651 9849439 229 18113617859627242451 > 493.74 15.58 3.12 1.9 12.52 0.26 -0.52 13.77 0.45 3.59 -0.39 -4.39 0.82 1.47 > 1036.538 > 280.7 > 2 5 10 $$$$