68627 -OEChem-05072423283D 61 64 0 1 0 0 0 0 0999 V2000 -5.6334 0.4203 0.3430 Si 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 0.6996 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 0.2286 1.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.8913 0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6402 0.3094 -0.3244 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6105 -0.9038 -0.3835 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3351 0.4073 0.0568 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8327 0.4737 -0.4346 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9634 1.5920 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 -0.0130 0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5026 1.6738 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -2.0858 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -2.1284 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -1.5347 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -0.8383 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 0.3795 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 -2.1180 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 1.6669 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 0.6811 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 1.6269 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -0.9034 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5675 0.3162 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7424 0.8161 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1256 -1.3798 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8777 1.5048 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -0.8168 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -0.9533 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 0.3726 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 1.6266 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 2.4777 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 0.2170 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 1.8610 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 2.5548 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -2.9264 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -2.4448 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -3.0496 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -2.1540 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 -1.8101 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 -1.9996 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -0.4920 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 1.2645 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 0.4456 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 -2.2369 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -2.9941 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 1.6686 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 2.6224 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -0.0519 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 1.6765 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 0.5879 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 2.4365 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 1.7591 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2317 -1.8510 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4405 1.8508 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 0.6851 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 0.1556 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 -1.7282 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 -2.0492 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2097 -1.4653 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8894 1.3263 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6387 2.5627 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8654 1.2907 -1.6320 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 > 68627 > 0.8 > 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 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 00010C1300000001 > 76.5546 > 25.47 > 10 15 18113898277815379072 10411042 1 17691406313532389990 10906281 52 18337126642965910126 11089746 13 17489864951396399641 12107183 9 17623301463779362811 12107698 1 16225765207507699780 12236239 1 17894629279167780857 12422481 6 17894351077372699861 12516196 113 18130787871365634129 12596602 18 17704359857502429083 12616971 3 17458064905988436511 12788726 201 17131841923609659705 12838862 33 18339341020930070432 13140716 1 18266179620012168984 13533116 47 17916870118933780374 13668630 136 13623527935716424376 13782708 43 16443071607858805091 14251764 18 18408603698990300769 14341114 176 18334575716371591786 14790565 3 18411985779930989345 15142383 8 17458621185984358101 15183329 4 18341900675620510417 15196674 1 18410293639793629703 15788980 27 17167864175209168469 17980427 23 18262795306616785084 1813 80 17095248025000966735 18222031 100 7997689757606020327 19141452 34 18335983150973263047 20511986 3 18271513256714098843 21130935 74 18341612598731148090 21150785 3 16702293564846220701 21236236 1 18341048614555316727 21267235 1 18409451354585288714 21279426 13 18338237055747938101 21421861 104 18114736032772226530 21623969 137 18334019388962244507 21792934 111 18265040349856180001 21859007 373 17605542267831642565 22149856 69 18267890349322004283 22182313 1 17968933076814002247 22224240 67 18342167891411092346 23402539 116 18271516589624317686 23559900 14 18341047505815334016 300161 21 18343862208506384423 3004659 81 18186807971868534222 335352 9 18411136927079512166 34797466 226 15554170366909784441 34934 24 18341609330334265031 350125 39 18334295366412529676 3545911 37 18410293605845153166 3633792 109 18270113505872249645 3680242 22 18335700512187035610 4073 2 17968099779975751315 4093350 32 17060345085351038102 42630746 31 18341613698595430494 4340502 62 18411139134175808758 465052 167 16732989730064048696 5104073 3 18336548325429516051 542803 24 17275389794130064105 59755656 215 18408890603418045230 7495541 125 15574726814927834557 > 520.96 15.74 2.07 1.25 6.97 0.57 -0.08 -3.8 4.71 -0.25 -0.03 0.41 -0.34 0.03 > 1078.794 > 304 > 2 5 10 $$$$