56846649 -OEChem-04202400293D 81 82 0 1 0 0 0 0 0999 V2000 4.7465 0.8010 -1.3108 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 1.2038 -0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -1.0601 -0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 2.6147 -0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 -1.4227 -0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 1.5959 1.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -3.8120 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 0.5872 -0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0223 0.5967 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1071 -0.3758 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 2.5224 1.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7527 -0.6439 2.0309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9306 0.6423 2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 2.3817 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 -0.7385 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 -1.6741 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 0.2850 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 2.3570 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -0.0086 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -1.6713 1.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6200 3.9496 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -1.2448 3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 1.7175 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -2.8865 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 0.6956 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -0.6623 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 1.1160 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -1.6029 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 0.1726 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 -1.1833 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -4.9772 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 -0.2005 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3570 0.0584 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7512 -0.0375 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3519 0.9047 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 2.2753 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 -0.3735 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 0.3909 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 1.1710 3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 3.2471 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 2.3661 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 -1.4234 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 0.1409 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4604 -1.2431 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 -2.3649 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -1.4746 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -2.2052 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7529 -0.4039 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3771 0.5662 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 1.1870 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1156 2.8825 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 2.1151 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 3.0401 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -0.9408 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 0.6585 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 -0.2293 -3.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 -2.0229 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 4.0205 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 4.6178 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 4.3509 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -1.6144 3.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -0.4953 4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.0706 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -3.4062 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 -2.5532 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 -3.3408 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 2.1734 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -2.6585 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -1.9675 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -5.5300 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -4.6948 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -5.6563 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 1.5889 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9086 1.6054 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3581 -0.9536 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7457 0.9487 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0521 -0.6742 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7538 -0.4639 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3866 1.9323 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0704 0.9531 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3605 0.4834 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 23 2 0 0 0 0 5 32 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 7 66 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 8 73 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 74 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 67 1 0 0 0 0 28 30 2 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 M END > 56846649 > 1.2 > 1 23 20 15 19 6 24 5 21 9 8 16 12 14 3 10 4 17 7 18 11 13 2 22 > 33 1 0.54 10 -0.08 11 0.3 13 0.3 14 0.28 18 -0.08 19 -0.08 2 -0.58 20 0.28 23 0.54 24 0.27 25 0.09 26 0.08 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.27 32 0.69 33 0.3 4 -0.57 5 -0.57 6 -0.66 66 0.36 67 0.15 68 0.15 69 0.15 7 -0.9 73 0.37 74 0.37 8 -0.55 9 -0.73 > 12 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 donor 3 33 34 35 hydrophobe 4 10 15 16 17 hydrophobe 6 25 26 27 28 29 30 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0363693900000001 > 97.4692 > 50.794 > 10483366 6 18411426094432560686 10673678 19 18186527613446689942 10816530 90 18333443248763356347 11115154 58 16917083160799655937 11578080 2 16589414294538574935 11828532 37 18266748054971013375 12202916 173 18059863866033254310 12788726 201 18199772318284365256 12838863 1 18263924338114714890 13617811 41 18409445886343321908 13782708 43 14189294937277017725 14170010 4 10015865392493496713 14725015 67 18342455916466422556 15183329 4 17988936577900329861 15439362 3 18124031501479007076 19315092 285 14763246436241276566 19319366 153 17676475164870270386 20465049 17 18409449219247902280 20771845 140 18129930205363026186 21344244 246 18265339409242117630 21781051 124 18041571350293498106 23559900 14 17916581076514883657 24893992 56 18335706074686589571 255183 451 17985547749877821175 27425 322 17024597917843224356 3004659 81 18335709351899773588 335352 9 18341613741329014229 4093350 32 14779539067839163505 504579 68 18271230704444123311 513532 50 17132105862456472051 57527306 92 16298389089253173060 6081469 158 14620522199231404068 6669772 16 18197770197719712848 6679774 75 18187910807944410450 > 695.1 20.58 3.81 2.12 48.29 2.57 0.73 -3 -12.1 -4.38 0.63 -2.68 -0.07 -0.62 > 1391.345 > 414.9 > 2 5 10 $$$$