70633554 -OEChem-05102410473D 56 58 0 1 0 0 0 0 0999 V2000 3.2313 -0.8554 0.0871 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 0.3271 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 1.4728 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 4.5355 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 1.9888 1.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.9669 -0.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 0.0309 -0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -0.9248 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 -2.8929 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 -2.8762 0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 2.2559 -0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1657 3.3705 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2171 2.8324 0.6188 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5220 2.0220 -0.6406 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9792 -0.1997 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 -2.3597 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 1.3227 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -1.4173 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 0.6130 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 0.6238 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -2.7311 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 -3.5884 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -0.3253 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 1.1328 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 -0.8885 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -2.2240 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -2.2118 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 2.6501 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 3.6379 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 3.6025 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 2.6694 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 -1.0722 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -2.0889 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 0.8458 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.9029 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -1.8906 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -2.1415 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.5745 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 0.9177 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 0.0288 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 1.5220 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 0.9373 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 0.0451 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.5313 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -3.5636 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -1.8917 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -3.0393 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -4.4075 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 -3.3745 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -3.9572 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 4.8429 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 2.5439 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 2.0741 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 -2.7790 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -2.3795 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -3.8472 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 51 1 0 0 0 0 5 13 1 0 0 0 0 5 52 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 2 0 0 0 0 7 25 1 0 0 0 0 8 23 2 0 0 0 0 8 27 1 0 0 0 0 9 26 1 0 0 0 0 9 27 2 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 27 54 1 0 0 0 0 M END > 70633554 > 1.2 > 1 82 51 89 86 83 26 36 61 56 30 5 17 52 80 31 77 45 58 87 84 6 20 88 27 38 32 79 40 16 12 21 66 57 85 43 13 54 41 67 15 81 55 44 74 50 46 18 68 42 69 29 24 39 63 11 48 49 19 59 70 37 4 22 64 65 60 53 34 7 47 62 71 75 35 23 72 76 9 78 25 14 28 33 10 73 2 8 3 > 29 1 0.54 10 -0.9 11 0.28 12 0.28 13 0.28 14 0.54 15 -0.08 16 -0.08 17 0.28 18 -0.08 2 -0.58 23 0.11 24 0.04 25 0.23 26 0.41 27 0.47 3 -0.56 4 -0.68 5 -0.68 51 0.4 52 0.4 53 0.15 54 0.15 55 0.4 56 0.4 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 7 > 15 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 15 19 20 hydrophobe 3 16 21 22 hydrophobe 3 6 7 24 cation 3 6 8 23 cation 3 8 9 27 cation 5 3 11 12 13 14 rings 5 6 7 23 24 25 rings 6 8 9 23 25 26 27 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0435C85200000001 > 55.6115 > 76.727 > 10366900 7 18060410297019929152 10498660 4 18335983077922097034 10616163 171 18412266112625689142 11578080 2 14547643235426217297 12553582 1 18338536191013237964 12788726 201 18266733593500006496 13402501 40 18411417327887416334 13631057 29 18410296934640025412 138480 1 15023023319149313397 13911882 115 18202002106226732166 140371 6 18410859849791161876 14081887 123 18338507565599438376 14363568 33 17904784506127272802 14790565 3 17762341314761626985 14866123 147 17908709428016151393 15352361 1 18410011056673054783 15927050 60 17259626366712074300 17909252 39 18200043837547957070 20028762 73 15887449160745488907 20600515 1 18113053839694286534 20775530 9 18265329684944970923 21033648 29 17632003230229006931 22113638 7 18197494232621560118 23557571 272 18408888447128256202 23559900 14 18339072808438284649 3004659 81 18113337544086006220 314173 41 18335139816790685849 335352 9 18335980952693526973 463206 1 18052257589872445183 5309563 4 18340771562666836311 57527585 103 17678488391455108698 6004065 56 18199732804167913439 7399639 24 18272920632035359450 9709674 26 18269273457165496454 > 525.48 10.24 4.73 1.27 3.05 1.25 0.23 -5.59 0.21 -1.44 -0.27 0.99 -0.13 1.23 > 1081.065 > 307.7 > 2 5 10 $$$$