68487275 -OEChem-04192415593D 51 54 0 0 0 0 0 0 0999 V2000 6.2996 1.0202 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 2.8315 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -0.8928 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.8294 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 -0.5570 -0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5378 2.6933 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -1.4709 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -1.7580 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6316 0.3853 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -0.1906 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 -1.3645 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -0.8990 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 0.3147 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 -0.0963 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 0.6817 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.1655 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -2.6568 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9821 1.1934 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5823 -0.8002 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 0.3414 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -1.5874 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 1.4941 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 0.7458 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -0.8139 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 0.8939 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 1.7982 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -1.0351 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 0.2056 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 2.1872 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7571 1.0496 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.0388 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 0.9270 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9684 -0.6701 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 -0.7458 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 1.6081 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 -3.4002 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0246 1.5277 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 2.0852 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8487 0.5958 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3629 -1.3617 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6217 -0.4603 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 -1.4878 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 0.8704 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 -2.5542 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 2.3145 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -1.8741 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 2.8290 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9296 -1.5716 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6574 0.5732 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1710 2.2401 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8518 3.5975 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 29 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 17 1 0 0 0 0 5 23 2 0 0 0 0 5 24 1 0 0 0 0 6 29 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 12 1 0 0 0 0 7 17 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 68487275 > 0.8 > 2 84 26 63 86 31 65 97 18 103 82 15 50 91 49 9 33 59 73 7 23 57 41 100 77 22 48 14 87 69 76 11 58 90 55 13 25 47 34 75 3 4 96 71 81 1 60 85 67 88 8 53 66 40 21 37 70 17 94 92 72 29 74 95 5 12 54 64 61 28 45 102 51 56 89 52 6 42 93 27 43 38 46 19 44 39 68 104 16 98 30 62 83 99 32 78 20 10 101 80 24 36 105 35 79 > 39 1 -0.36 10 -0.03 11 -0.11 12 0.05 13 -0.18 14 0.28 15 -0.15 16 0.03 17 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.39 24 0.16 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 0.33 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.37 51 0.37 6 -0.8 7 -0.2 8 0.14 > 6 > 8 1 2 acceptor 1 6 donor 3 3 4 8 cation 3 9 18 19 hydrophobe 5 3 4 7 8 17 rings 6 12 20 21 25 27 28 rings 6 3 8 10 11 13 15 rings 6 5 16 22 23 24 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0415086B00000002 > 89.1234 > 40.711 > 10411042 1 17832147491844828715 10666366 153 18060149722145333148 10670039 82 18410851062778366393 10674148 151 18187080672881427520 10906281 52 18260563224344002951 10951579 204 18196392342062561300 11135926 11 17821721737331169122 11315181 36 17704076221734934843 11408170 132 18335711572630377324 11621639 183 15286468839986108503 11719270 70 18343584058626132614 12082328 90 18202561795804019631 12104220 1 18409445865121901357 12539745 222 17023480749826012675 12643181 29 18187362173253661570 1361 4 9511192836716054140 13885169 127 18343865519905103124 13914758 101 18344146995087347362 14118638 360 13614255767418713916 14251764 18 18333446543768013954 14294032 229 17895191044227778708 14556957 393 15051745230278787593 14856354 85 14490475322235436835 15064981 113 17774142506553693247 15131766 46 16555628751267015856 15183329 4 18259978288579535202 15439362 3 18267869389465549831 15461852 350 17560801065233208548 1577012 14 18408880711612276075 16087824 20 18262519187307004389 17093844 174 18260547869857077251 18335252 98 8862948281923289892 195137 175 18113623413141503340 20105231 36 14273454761159465440 21095123 145 13912332291039032386 21298829 104 18409450267504817378 21756936 100 18409452488678409115 21792934 111 18201431490489956280 21795232 338 12973901346052767520 22224240 67 10519988167363429444 23559900 14 18263360472694378000 249057 3 17894911867210713686 2838139 119 18342175604977300349 335352 9 18260265282900477390 3633792 109 18059581257000540690 397830 11 12974180630527241333 4017518 198 18130791179140156790 4073 2 17968944222845219138 4144715 1 17826238677210896232 4339292 15 16343408623223077367 44280117 145 18197495336597330694 445580 204 18413107247542456441 4516262 110 18263639568834057381 5104073 3 17822285829217981506 54039377 194 10303517421904606441 59521270 166 18408041797932248206 59682541 35 10159694707931324590 5969126 39 13326861010944972347 6126387 218 18202279213395353840 6328613 192 18187369890893154764 636775 72 18412824707119178512 6371380 46 18337105761288351202 7226269 152 18342179951611071097 9663363 56 12031791371130534503 > 565.14 26.93 2.52 0.97 43.75 0.25 -0.02 10.77 -2.97 -4.64 0.88 -0.93 -0.17 -0.55 > 1241.544 > 305.5 > 2 5 10 $$$$