10361692 -OEChem-03292410243D 55 59 0 1 0 0 0 0 0999 V2000 1.1517 1.9952 1.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 2.8739 -0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 -0.7470 0.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -1.8335 -0.0303 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0694 1.3116 -0.9034 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -0.4850 0.4711 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2914 0.6035 -0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6688 -0.7028 -2.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6044 -0.3007 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7805 0.5415 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -0.5257 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -1.9330 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 0.4411 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -2.5058 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 -1.2137 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 1.9619 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -0.5117 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 -1.6430 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 -0.1944 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 -0.9299 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 0.9478 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 -0.7714 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 1.5423 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 3.2306 2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -0.1893 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7681 0.9508 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 -1.9132 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -0.4113 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.8317 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 0.7331 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 1.4242 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 0.4741 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -1.4160 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 0.3295 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -1.9916 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -2.8502 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -3.2466 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -3.0948 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 -2.2710 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 -1.0504 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -1.2440 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 -2.2984 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 2.1078 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -1.1837 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 0.1245 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4729 -1.5259 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -1.6569 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 2.4315 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 3.1252 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 4.0419 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 3.4508 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 1.3930 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 -1.7016 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4492 -2.7463 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9822 -2.2211 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 10361692 > 0.8 > 1 4 5 2 3 > 24 1 -0.43 12 0.27 13 -0.33 14 0.27 16 0.66 17 -0.18 18 0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.28 3 -0.36 4 -0.81 43 0.27 47 0.15 48 0.15 5 0.03 52 0.15 6 0.27 7 0.24 > 5.2 > 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 13 17 19 21 rings 6 19 21 22 23 25 26 rings 7 4 6 7 13 14 17 18 rings 8 4 6 7 8 9 10 11 12 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 009E1B5C00000001 > 85.6377 > 50.986 > 10165383 225 17980209899876270441 10863032 1 16009616645131189686 10906281 52 18272382953474608216 11578080 2 18048613799578898976 11646440 116 18202004317607148386 11796584 16 17968651597342097395 12035758 1 18270947034264396730 12166972 35 18113623352763833118 12236239 1 16877662340375632750 12403259 226 18186514410822723853 12403260 363 17676211260108466207 12788726 201 18271252629925744936 13134695 92 17988630879297617616 13140716 1 18269268143779488683 13224815 77 18187366541256006807 13583140 156 18341883075076413141 13782708 43 18335143124374810235 14294032 229 16299772146527717093 14341114 328 13686290262579497262 14787075 74 18411128139681880186 14849402 71 18129942424233858024 14863182 85 18339931415830541382 14955137 171 18059857272767518762 15788980 27 16660649509729227399 16945 1 18262531290349777188 17349148 13 17240484719517223711 17909252 39 18055081951966537318 1813 80 16845027718271226485 18393751 57 17489002935224702930 18681886 176 17313101977230668725 18785283 64 18199464544310174536 20028762 73 18341893047680381199 20626108 58 17676483921843868574 20691752 17 17677880417528126119 21033648 29 16414336880657515347 21033650 10 17607268470779496694 21267235 1 17967820422470651627 23402539 116 17676763184727994166 23419403 2 18053911066835791808 23559900 14 18259979401546141053 3286 77 18260264153028536325 3323516 105 18409737261651705487 3411729 13 18269268144550038016 350125 39 18260550047700609197 439807 62 17386012797600049163 495365 180 18058168499821131441 5104073 3 18335146418872981617 7495541 125 18260269663466315125 81228 2 17911536298244686496 9981440 41 15797118594171003348 > 528.08 10.74 2.66 1.67 9.85 1.31 0.06 -4.36 -1.76 -0.69 -1.12 -1.16 0.42 1.46 > 1165.358 > 281.3 > 2 5 10 $$$$