62509599 -OEChem-03282407343D 34 36 0 0 0 0 0 0 0999 V2000 1.8569 1.6762 0.2984 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -1.7996 0.9743 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 2.0261 0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -0.1359 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -3.3639 -0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 0.8697 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0341 -0.5257 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 1.9243 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -0.1584 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 1.1792 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -0.8312 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 0.0548 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -2.2283 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 0.8220 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 0.3064 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 1.1310 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 0.6510 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 -0.9985 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 -0.6539 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 -1.4787 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 1.5334 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 1.0824 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6943 0.9018 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 -1.0326 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -1.1558 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 2.8430 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 2.1541 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -1.0986 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 2.1486 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0950 -1.0394 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 -2.4945 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2824 2.1434 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 2.1976 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 0.9471 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 3 14 2 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 13 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 62509599 > 0.6 > 1 12 6 15 17 10 14 8 11 13 18 3 7 9 4 16 5 2 > 24 1 -0.08 10 -0.14 11 0.02 12 0.1 13 0.54 14 0.54 15 0.09 16 -0.15 17 -0.14 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 0.14 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.49 5 -0.56 7 0.18 8 0.18 9 -0.18 > 3.6 > 6 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 9 10 11 12 rings 5 6 7 8 9 10 rings 6 15 16 17 18 19 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03B9D21F00000001 > 62.8195 > 30.626 > 10366900 7 18060418014717477312 10616163 171 18339082695616322407 10693767 8 17845939499214738510 10835480 77 18410004442761581309 10906281 52 18261693522455754832 11315181 36 18273500091199780680 11370993 70 18408885156819219522 11719270 70 18341324518853975354 12011746 2 18413110554577473660 12107183 9 17480028488556741321 12236239 1 16950561094957570688 12730499 353 18411142432758210410 12788726 201 18268987601159120825 13402501 40 18408886260583207313 13533116 47 18130221545973833523 14386348 63 18410295821863564097 14528608 73 18342455971599332108 15196674 1 18409730681260576530 15375358 24 18407761447398224571 15961568 22 17531251711944512476 16988056 13 14434683525088041869 17980427 23 17459473419286107204 18222031 100 14692560014596618273 18681886 176 18337952415433610288 200 152 17989487424477369697 20645477 56 18114179718669715149 20645477 70 18059576841225294454 21033650 10 16372139784667788700 21267235 1 18411428331471893682 21285901 2 18114739318121449677 21709351 56 18335698394393514852 23402539 116 18186797002100222805 23402655 69 18342454833343243309 23557571 272 17676767578495485996 23559900 14 18411132554391711737 23569914 152 16765079809844401533 239999 70 18201726133034458734 2871803 45 18341334414157496724 29717793 49 17561368348724592748 300161 21 18261105262470833885 3004659 81 18187644661668236394 33824 294 18412263926466496006 34934 24 18410288112344747555 3545911 37 18408887334699753037 4072396 5 18337941325859285026 4073 2 17968100858154739946 4214541 1 18335420179698037833 474229 33 18340208591655173354 495365 180 18130491011731510976 5104073 3 18408887321455935097 5283173 99 18261386707425504317 542803 24 15936408948602640020 59755656 215 18409733924557133646 9709674 26 18409174298507868795 > 412.91 13.27 2.45 0.76 3.67 1.39 -0.01 -3.5 -1.93 -1.02 -0.17 0.32 0.03 1.24 > 890.97 > 229.1 > 2 5 10 $$$$