18651 -OEChem-05032418263D 53 56 0 1 0 0 0 0 0999 V2000 -4.7619 -0.9620 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 0.7543 -0.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3277 -0.5011 0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1314 0.8339 0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6348 -0.4348 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1482 -0.4104 0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7607 -0.2280 -0.2986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5922 -1.7352 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -1.7466 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 1.8957 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 0.9180 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5554 2.1150 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 1.2973 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 2.1664 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -0.6031 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -1.5919 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 -0.5382 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 1.0242 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 -0.5785 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 -1.4228 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 -0.2521 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.7201 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 0.8686 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -0.3929 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -1.7534 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -2.6566 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.9486 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -2.5951 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 2.7616 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 2.2353 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 0.9046 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 2.9968 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 2.1864 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 1.5052 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 1.7712 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 3.0622 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 2.2799 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -0.6123 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 0.2253 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -1.5290 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -1.7235 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -2.5280 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -0.4970 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 0.2530 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -1.4954 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 1.3154 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 1.8187 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 -0.0779 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 -1.6600 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 -0.2977 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 -0.6255 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 -2.3038 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 -0.2100 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 18651 > 0.6 > 1 > 9 1 -0.68 16 0.14 18 0.14 20 -0.29 21 -0.29 51 0.4 52 0.15 53 0.15 7 0.28 > 1.8 > 6 1 1 acceptor 1 1 donor 5 2 3 7 10 13 rings 6 2 3 4 5 8 9 rings 6 4 5 6 11 12 14 rings 6 6 11 16 18 20 21 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 000048DB00000001 > 77.0184 > 30.534 > 10062212 137 18272929402047152909 10366900 7 17530966894917956243 10967382 1 18410856594179018964 11132069 177 18411695509030016176 11471102 20 18410855482177991884 11578080 2 17416940916589953089 12011746 2 18334855004597843869 12236239 1 17775570853520010715 12403259 226 18412539946681987329 12553582 1 18409439280561664761 12788726 201 18195244408340376640 13140716 1 18050568735484319553 13221675 6 18335421287662112442 13224815 77 18260265248113301921 13296908 3 18259991486955922714 13583140 156 17095235947600467667 13862211 1 18411132520374747702 15099037 51 18409446968674444111 15196674 1 18410857642087794172 15309172 13 18343029890777927467 15375358 24 18408603673647888338 15536298 74 18342455954582960520 15788980 27 18272370858524507470 15848702 151 17988369173960074502 16752209 62 18337945710240230609 16945 1 18267028430045829296 17349148 13 18131630092824438902 17357779 13 18335128787235678957 17804303 29 18411422803901971613 18186145 218 17894907417202679501 19591789 44 18337954489396230062 19862831 5 18186522098729326166 200 152 18131350812607508941 20510252 161 18343303634840002833 20645477 70 18335419122977730148 21029758 11 18342454837496019608 21033648 29 17968364728292814029 21267235 1 18411147926385385278 21452121 103 18270952540666034760 221357 26 18411133632707837629 221490 88 18264496250640762618 22393880 68 18261379045108194837 23402539 116 18342734079500809982 23493267 7 17967256372962995610 23557571 272 13614256862029018547 23559900 14 18272081725700671096 2748010 2 18335421300267614836 2871803 45 18260544511493156420 296302 2 13912326780622410546 3004659 81 18188496770827929278 335352 9 18267305339482893261 34934 24 18410007767392575340 350125 39 18411987944911439985 4214541 1 18411702058322567965 474 4 17386295423321812612 4921388 177 16154004528901247769 5104073 3 18411420587735699520 633830 44 18335136462605805183 69090 78 18343300383528589086 7364860 26 18270679895767609392 74978 22 18338233868191322010 9709674 26 18337112370689222355 9981440 41 17326896682632694888 > 426.3 9.21 2.09 1.13 1.48 0.56 0.25 -1.13 -1.49 0.32 -0.13 -0.58 -0.3 0.09 > 906.907 > 236.3 > 2 5 10 $$$$