68004424 -OEChem-04252404043D 43 46 0 0 0 0 0 0 0999 V2000 3.3912 -1.1052 0.8347 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 1.2368 -1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -4.3695 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 1.0206 -0.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -0.3889 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -0.0502 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -2.0310 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 0.2725 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -1.7041 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 0.5994 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 -1.0426 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -0.0577 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 1.0306 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 1.2668 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -3.4018 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -0.1895 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 2.0206 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 1.3282 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9796 0.8043 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 1.8957 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 1.1325 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 1.4317 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 1.1634 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7487 1.4624 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -3.6882 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 1.3631 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -2.5105 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 1.6310 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -1.3053 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -1.0390 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 2.8774 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 1.0253 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 1.5369 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 0.7215 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3307 2.6588 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 1.0646 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 1.5935 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -3.7826 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 -2.8968 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -4.6228 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3399 2.3911 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9017 0.9722 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0669 0.7451 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 68004424 > 0.8 > 3 2 8 10 23 5 22 21 20 13 19 16 17 18 14 4 1 11 9 6 15 7 12 > 37 1 -0.08 10 -0.15 11 -0.15 12 0.04 13 0.23 14 0.08 15 0.42 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.05 6 0.33 7 0.09 8 0.08 9 -0.15 > 4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 6 12 13 rings 6 12 13 16 17 19 20 rings 6 14 18 21 22 23 24 rings 6 5 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 040DAA4800000003 > 82.9759 > 35.595 > 10 15 17894915135343754664 10074138 170 18188202229854050299 10165383 225 18412827975636204689 10411042 1 17688870161082231319 10493431 412 18410576175938200189 106641 1 18261116287979190497 10906281 52 18059864973559738012 1100329 8 18339643450725579821 11823591 26 18272365343965944749 12107183 9 18262786369101461450 12202916 173 17749114392485808443 12390115 104 18342184387700227943 12597179 24 18202005417071784286 12616971 3 17531238496698737740 12788726 201 18124580127537115991 12925494 130 18055907938528136880 13540713 5 17898299561014463996 13583140 156 16515670135573325717 13782708 43 12251891599803833520 13911987 19 18337657643143310149 14790565 3 18409727356977241957 15183329 4 13614527328783113184 15188451 53 14923951158578040745 15338160 23 18263649635113896215 15475509 35 16081924807729985490 15778101 99 18339363067477099340 15927050 60 18412260618820322518 16126227 98 18339926012481763488 16992727 255 11383293880871317979 16993089 31 14924493140885953578 16994733 274 16558476284175678753 17913733 40 18339085891435611139 1813 80 11170204116112334091 18222031 100 7925622293743932276 19784866 140 10807933756311595269 2026 5 11820091325231653736 204376 136 18410855426280217471 20505436 4 17703508788890561727 21202864 24 18335421291988923247 21236236 1 18339639048684463751 21304303 172 18123753316763633071 21424621 283 18060422378367495681 21756936 100 18130784568704322069 21781055 127 17702950223988285194 21792961 116 12175622880373614261 21792965 131 18114729521918920827 22224240 67 18411421687980452089 23198884 109 16343703226986662277 23559900 14 18343019974774705078 23569917 315 18413106143599725071 249057 3 18411417281639652294 25147074 1 18339058450610475614 255183 313 18335704961904977319 2838139 119 17561075886989599328 3004659 81 11815892345130108780 4258327 124 18189345721841403036 4340502 62 18340494374362639223 4403749 210 18335700572796293995 5104073 3 18262505022957588272 5171179 24 17556847346047624315 5385378 56 18269841925640443491 5758199 1 18272374144633619761 59755656 520 18412258436986550135 6058803 2 17972872838263456278 6669772 16 18270964540034890622 7226269 152 18131912658802334544 7399639 24 18043536010901915973 > 522.2 17.3 3.46 1.18 7.53 5.29 -0.21 -15.2 -5.94 -2.29 0.21 -1.22 -0.42 -0.9 > 1146.622 > 284 > 2 5 10 $$$$