10633 -OEChem-10091914423D 54 57 0 1 0 0 0 0 0999 V2000 -5.0473 -0.9425 0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -0.0292 -0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 0.7530 -0.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4207 0.8273 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6124 -0.5100 0.2059 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3713 -0.4316 -0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8693 -0.4071 0.3075 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0220 -0.2316 -0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8521 -1.7345 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -1.7490 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 0.9311 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8166 1.8883 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 2.1212 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 1.2900 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 2.1650 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -1.5687 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.6343 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.5532 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 1.0479 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -0.5668 -1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 -1.5135 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7455 -0.1518 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 0.7337 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 0.8407 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -0.3742 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -1.7381 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -2.6615 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 -1.9659 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -2.5902 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 0.9320 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 2.7634 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 2.2137 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 2.9915 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 2.2198 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 1.4897 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 1.7745 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 3.0740 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 2.2492 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -1.5466 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -2.5397 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -1.5654 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 -0.6504 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 0.1876 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -1.5372 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 -0.4573 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 0.1976 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 1.1297 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 1.9457 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -0.0626 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -1.6472 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 -0.2803 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -2.2593 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.7480 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 -0.6275 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 54 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 10633 > 0.6 > 1 > 7 1 -0.68 19 0.06 2 -0.57 21 0.06 22 0.45 54 0.4 8 0.28 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 5 8 12 14 rings 6 3 4 5 6 9 10 rings 6 4 6 7 11 13 15 rings 6 7 11 16 19 21 22 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 0000298900000001 > 82.7193 > 35.61 > 10366900 7 17676485068616045625 10967382 1 18411135857089199672 12011746 2 18407755937139696389 12236239 1 17821729421085131582 12403259 226 18341043116627919169 12403259 415 18272926124834521737 12553582 1 18411408527361848033 12788726 201 18196651791697807000 13140716 1 17978225298567380609 13221675 6 18335419088517531168 13224815 77 18040432191869734073 13288520 33 18272374165343415773 13583140 156 16805324417969393937 13862211 1 18412258428860845478 14790565 3 17547579175532296240 15099037 51 18410573972287706895 15196674 1 18410856529580325748 15209294 21 11819267815889100583 15375358 24 18408884044707266658 15536298 74 18343016722608671016 15788980 27 18131632279210511052 15848702 151 17917720058548939422 1601671 61 18410293580033320252 16752209 62 18338224986267571289 16945 1 18267307706004533273 17349148 13 17988921180157405847 17357779 13 18335409167122342605 17804303 29 18413109467676733253 18186145 218 17894623739050131757 19862831 5 18259983777605586318 200 152 18202845452375949313 20645477 70 18335979878039391300 20775438 99 16907172356582450815 20871999 31 18408603634650258900 21029758 11 18342454837474914177 21033648 29 18041265643506993877 21267235 1 18411428322892677470 221357 26 18411978061874921013 221490 88 18264495159566023754 22393880 68 18334844026935787309 23402539 116 18343299241230578380 23493267 7 18040155114828804210 23559900 14 18272079543656889680 2871803 45 18334575720566104820 296302 2 15213018245555313560 3004659 81 18260833636492761334 335352 9 18267584615467983837 34934 24 18409725179977137026 350125 39 18411422783097340473 4214541 1 18411982438182851397 4280585 95 17407407932108739166 4340502 62 16154000057713750560 474 4 17386013926849016980 4921388 177 16226342494172555857 5104073 3 18411136909382665824 633830 44 18334852784442772911 7364860 26 18270959171583914560 9709674 26 18337107985743871555 9981440 41 17254277238153005840 > 441.01 10.09 2.05 1.16 3.07 0.52 0.21 -1.07 -2.48 0.06 -0.01 -0.54 -0.29 0.01 > 938.334 > 244.6 > 2 5 10 $$$$