54713255 -OEChem-04262402323D 44 48 0 0 0 0 0 0 0999 V2000 1.2376 -2.1205 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 1.9838 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 2.1697 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -2.4144 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 0.2993 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -1.1296 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -1.9132 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 0.0782 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -1.2527 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 0.9442 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.6176 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 1.1075 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -0.1824 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -1.7868 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -3.3176 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 -1.6527 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 0.3777 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -3.1802 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 -3.9466 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 0.9763 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 2.0245 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 0.5249 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 0.7601 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 1.7621 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 2.8103 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 2.6790 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 1.0546 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 1.2899 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 1.4372 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 -1.2378 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 -3.9470 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -3.6618 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -5.0305 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 0.2789 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 2.1325 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 0.2309 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 0.6509 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 2.3887 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 1.6625 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 3.5231 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5882 3.2912 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 1.1692 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 1.5877 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6479 1.8496 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 10 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 28 2 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 54713255 > 0.6 > 1 2 3 > 44 1 -0.23 10 0.62 11 0.08 12 0.12 13 -0.01 14 -0.15 15 -0.15 16 0.71 17 0.03 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 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 38 0.45 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.29 6 0.12 7 0.03 8 0.01 9 0.05 > 2 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 6 1 8 9 11 13 16 rings 6 12 20 21 24 25 26 rings 6 17 22 23 27 28 29 rings 6 5 6 7 8 9 10 rings 6 6 7 14 15 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342DBA700000001 > 124.9801 > 40.643 > 10 15 18113341898882579777 10050765 1 18410572882026143570 10165383 225 18341057337628665881 10290309 65 18341058440797418455 10319926 262 18270097116503564602 10411042 1 17834394906048414047 10493431 412 18411421679184802153 10675989 125 17617090314041843245 10906281 52 17988652835122760569 1100329 8 18266171721478102210 11135609 187 18265602214206703477 12107183 9 18118389667114705506 12236239 1 17749943479871363376 12293681 160 17845932923123780009 12390115 104 18343311357407186355 12422481 6 17458624463176267708 12597179 24 18201443540775459639 12616971 3 17458340858338902268 12788726 201 18262508329534559467 13140716 1 18338235943188482155 13540713 4 18271542930517137886 13631057 29 18268988872263659351 138480 1 17041759791188158743 13911987 19 18337664206032829245 14068700 675 18048869990563309535 14765038 42 18201452324600914177 14790565 3 18124319298578603065 15131766 46 15432034480639594302 15196674 1 18410572877467016426 1577012 14 18186801414250415356 15927050 60 18412263900591840543 1601671 61 18408040711052528564 16087824 20 18338795720100347951 16126227 98 18341620308808964833 17980427 23 17822015362759142148 21033648 144 18339633456562983789 21033648 29 18266727013916551281 21236236 1 18341049713206796071 21267235 1 18121786289939295647 21279426 13 18272377451805897518 21421861 104 17823123541963568690 21424621 283 18058458612415502801 22311459 1 18266177421142420287 22393880 68 18341619213681955702 23522609 53 17822870770253693388 23557571 272 18200887278402544390 23559900 14 18272095968339388238 23569914 152 16983231773407555684 249057 25 17750509753955463884 249057 3 18268149756651772118 2747138 104 18120380018846254050 283562 15 18338508742700857539 335352 9 18266740173521889750 34934 24 18408881815513680000 350125 39 18411420635745080595 4073 2 18342740750007052560 5104073 3 18408600353575275058 5171179 24 17842551027019756585 5758199 1 18271813372508575833 6086070 43 17775279478780937458 6327066 14 18335415717517317533 6669772 16 18200038330946015103 7808743 9 18409164411244772425 > 568.35 14.35 4.02 0.98 13.39 3.07 -0.05 -11.09 -0.7 -6.14 0.31 0.37 -0.46 -0.15 > 1288.549 > 294.3 > 2 5 10 $$$$