54738908 -OEChem-05142400153D 44 46 0 0 0 0 0 0 0999 V2000 0.9011 -2.1130 0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 2.5302 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 1.8542 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 0.7809 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -0.5494 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 1.0278 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -1.5937 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 -0.0208 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -1.3316 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.8029 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 0.2093 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 1.6317 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 2.3859 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -3.0427 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 0.2491 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 -2.4569 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 3.2322 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -0.0688 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -0.2670 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -0.1334 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -0.5300 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -0.3963 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 -0.5946 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 2.8721 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 2.9898 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 2.4171 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -3.2832 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -3.7827 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 -3.2650 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 1.0008 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5735 0.5576 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 -0.5828 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0045 -3.2238 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 -2.1941 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 -2.9030 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 3.4760 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 3.4947 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 3.9082 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -2.1622 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 -0.2193 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 0.0193 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -0.6843 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 -0.4466 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 -0.7993 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 39 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 54738908 > 0.6 > 1 > 29 1 -0.53 10 0.05 11 -0.01 12 0.62 13 0.14 14 0.14 15 0.14 16 0.14 17 0.3 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.48 39 0.45 4 0.12 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.03 6 -0.14 7 -0.14 8 -0.14 9 -0.14 > 1 > 5 1 1 donor 1 2 acceptor 6 18 19 20 21 22 23 rings 6 3 4 5 10 11 12 rings 6 4 5 6 7 8 9 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 33 > 03433FDC00000001 > 119.101 > 25.394 > 10062212 137 18260267442815229363 10319926 262 18197474296163893154 10411042 1 18266741479561238411 10493431 412 18126292935257460257 10616163 171 18410576158547717494 10693767 8 17626367280630504687 10967382 1 18410575046646676707 1100329 8 18410294748454225065 11646440 116 18201729457328356137 12011746 2 18411133615680721917 12236239 1 17749109959752471602 12390115 104 18057333777818558089 12403259 226 18267862972810016713 12403814 3 17385442081564625549 12553582 1 18408880737249957355 12633257 1 18412554218973999305 12788726 201 18335427837661624256 12838862 33 18266159687728577937 13140716 1 18338797934994548137 13544592 145 18059862714612597238 13583140 156 14620788323245912303 13675066 3 17917708032730096602 13862211 1 18410006641647283883 14790565 3 17764318236441580041 15042514 8 18409731763719260467 15099037 51 18410575093632990751 15196674 1 18338517559661223277 15209289 33 18261112993253893275 15536298 74 18269555095055785976 1601671 61 18409449146328345004 16752209 62 18335417958994081218 16945 1 18410573950934384429 17492 89 18051130599054517271 17804303 29 18412545443928448201 1813 80 17240768329040024358 19141452 34 17918273181643801623 19591789 44 18410294756769846335 200 152 16370722608921878028 20028762 73 18129380569908748415 20510252 161 18200029521572386760 20775438 99 16690154076018419639 21033648 29 17346585361992526186 21065201 7 18341611478276842386 21267235 1 18410018766788346955 21279426 13 18125443007977810806 221490 88 18192157211553764547 2297311 6 18341622503373235462 23175994 123 17203611488339812329 2334 1 18122063366842419849 23366157 5 17898288557335112036 23402539 116 18342450456835047807 23557571 272 18201166459592334508 23559900 14 18199474273244140662 2748010 2 18267017447951681453 3004659 81 18259989297034213934 335352 9 18410573998827683189 34934 24 18336540496125991435 350125 39 18408889529765859253 484989 97 18263354945767774599 5104073 3 18339929345713521817 59755656 215 18339640041006298167 602551 16 18412542094444736194 8863177 126 17608102171731062259 9709674 26 18122344837682288891 > 456.61 10.35 2.97 0.87 6.2 0.69 0.01 -2.63 0.07 -3.07 -0.05 1.09 -0.08 -0.02 > 1006.063 > 248.8 > 2 5 10 $$$$