10316503 -OEChem-04242404183D 61 64 0 1 0 0 0 0 0999 V2000 -5.6322 0.4181 0.3511 Si 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 0.6980 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 0.2290 1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -0.8922 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6395 0.3085 -0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6114 -0.9041 -0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3362 0.4070 0.0585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8333 0.4740 -0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9626 1.5910 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -0.0146 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5030 1.6735 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -2.0868 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -2.1287 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -1.5362 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -0.8380 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 0.3794 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 -2.1178 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 1.6670 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 0.6822 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 1.6274 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -0.9031 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5692 0.3166 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8530 1.5084 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7803 0.8166 2.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 -1.3751 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -0.8183 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -0.9530 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.3717 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 1.6250 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 2.4767 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 0.2148 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 1.8612 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 2.5543 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 -2.9276 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 -2.4454 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -3.0499 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -2.1550 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -1.8108 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 -2.0015 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -0.4920 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 1.2643 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 0.4461 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -2.2361 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -2.9939 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 1.6681 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 2.6227 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -0.0506 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 1.6777 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 0.5895 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 2.4368 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 1.7602 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -1.8507 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8189 1.2903 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8730 1.3361 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 2.5651 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 0.1628 2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 1.8537 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8105 0.6786 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6868 -2.0567 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2194 -1.4580 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -1.7096 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 40 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 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 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 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 M END > 10316503 > 0.8 > 2 3 1 > 14 1 0.54 10 0.28 15 -0.28 17 0.14 2 -0.58 20 0.06 21 -0.14 22 0.49 23 -0.08 24 -0.08 25 -0.08 3 -0.57 52 0.15 8 0.14 > 3.8 > 5 1 3 acceptor 5 4 5 10 12 14 rings 6 4 5 6 7 9 11 rings 6 6 7 8 13 15 17 rings 6 8 15 18 20 21 22 rings > 25 > 5 > 1 > 0 > 0 > 0 > 1 > 5 > 009D6AD700000002 > 76.2642 > 25.47 > 10 15 18113337526574035368 10411042 1 17691124838555679326 10906281 52 18337126642965916622 11089746 13 17489864951391124897 12107183 9 17623300364288840531 12107698 1 16225765207507699780 12236239 1 17894629274867532305 12422481 6 17894351077362176325 12516196 113 18202845465408843321 12596602 18 17704359857507703827 12616971 3 17386007311955789823 12788726 201 17060065800253462137 12838862 33 18339903970925702784 13140716 1 18266178524795521488 13533116 47 17917150490125020934 13668630 136 13623527935737510400 13782708 43 16515692151860736307 14251764 18 18408603698995575529 14341114 176 18334575716361042282 14790565 3 18411985779936251105 15142383 8 17458620086462174325 15183329 4 18341900675620523417 15196674 1 18410293639788354951 15788980 27 17167582704501064317 17980427 23 18262795306616778580 1813 80 17095246921083601879 18222031 100 8070027727193427173 19141452 34 18335983150968001271 20511986 3 18271513256724628819 21130935 74 18341894073702583986 21150785 3 16343695548275960693 21236236 1 18341048614555310231 21267235 1 18409451354590563466 21279426 13 18338237055737408093 21421861 104 18114734937576691050 21623969 137 18334019388978068771 21792934 111 18265040349856180001 21859007 373 17605542267831649061 22149856 69 18267890349321997787 22182313 1 17968933076819276999 22224240 67 18342167891416360610 23402539 116 18271235114652881782 23559900 14 18341328976491796128 300161 21 18343862208490566663 3004659 81 18186806872356906438 335352 9 18411418402103715062 34797466 226 15482674627487304648 34934 24 18341609330328990271 350125 39 18334295366417810924 3545911 37 18410293605850421430 3633792 109 18270113505877517893 3680242 22 18335700512181760858 4073 2 18040720319656367451 4093350 32 17060062510862719158 42630746 31 18341895173577428894 4340502 62 18411420609152519422 465052 167 16732989730064048696 5104073 3 18336548325429516050 542803 24 17275108319158628201 59755656 215 18408890603418045222 7495541 125 15430048676903825605 > 520.96 15.75 2.07 1.25 6.98 0.57 -0.08 -3.8 4.7 -0.25 -0.03 0.42 -0.34 0.02 > 1078.722 > 303.9 > 2 5 10 $$$$