56846646 -OEChem-04192412123D 78 79 0 1 0 0 0 0 0999 V2000 3.5545 1.1871 1.1820 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -0.1848 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -0.2987 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 -3.0385 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2246 2.9247 -0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 2.4011 0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -2.4874 -0.3425 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 1.9286 -1.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 -4.4435 0.9451 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 2.5792 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -0.7958 -2.1574 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7561 -2.5301 -0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9473 -2.2869 -1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 -1.4512 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -0.1422 -1.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9524 0.7946 2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 1.7964 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 3.8327 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 2.9434 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 2.1450 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 1.3635 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -0.6769 -3.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -3.9145 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -2.7109 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -2.5312 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -1.3313 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 -3.5656 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -1.1576 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 1.9729 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -3.3985 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 -2.1972 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 2.4210 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 3.4389 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 3.9409 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 3.4726 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -0.2630 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -2.3357 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -2.7771 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -2.8289 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -1.6725 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -1.4149 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -0.6127 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 0.0401 3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 1.6854 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8266 0.4079 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 2.6372 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 0.9952 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 2.1176 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 4.6484 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 3.6473 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 4.2084 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 3.7495 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 2.0907 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 3.2934 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 2.9413 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.2539 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 1.9230 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 1.6067 -3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 1.8459 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 0.3658 -3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 -1.1866 -3.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -1.1245 -4.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -4.1252 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 -4.0126 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -4.6971 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -4.4984 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -0.2241 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 2.6297 -3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 2.3469 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 0.9638 -3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -2.0560 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 -4.3303 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -5.3207 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 2.6466 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 4.2700 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 4.7376 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8641 3.8813 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6540 2.6799 2.7288 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 16 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 32 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 9 30 1 0 0 0 0 9 72 1 0 0 0 0 9 73 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 23 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 21 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 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 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 25 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 30 2 0 0 0 0 27 66 1 0 0 0 0 28 31 2 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 31 71 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 35 2 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 M END > 56846646 > 1.2 > 1 32 41 44 34 37 18 39 7 33 43 9 31 38 20 25 10 40 17 23 21 19 28 24 30 16 15 46 2 27 14 29 3 26 6 13 42 5 45 8 35 4 11 22 36 12 > 37 1 0.54 10 -0.08 12 0.3 13 0.3 14 0.28 15 0.28 16 -0.08 17 -0.08 2 -0.58 21 0.3 24 0.54 25 0.09 26 0.08 27 -0.15 28 -0.15 29 0.3 3 -0.36 30 0.1 31 -0.15 32 0.78 33 0.42 34 -0.29 35 -0.3 4 -0.57 5 -0.43 6 -0.57 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.4 73 0.4 76 0.15 77 0.15 78 0.15 8 -0.66 9 -0.9 > 12 > 8 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 6 acceptor 1 9 cation 1 9 donor 4 10 18 19 20 hydrophobe 6 25 26 27 28 30 31 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0363693600000001 > 106.4873 > 40.598 > 1100329 8 18123189004677065018 11578080 2 18268168507634428341 12156800 1 17391684108155416320 12633257 1 18117824509273312626 12788726 201 18122625217395282312 14674994 50 7853035856315097536 14705955 166 18127138691305745808 14840074 17 16518769848405866910 14955137 171 17614853241174923187 20600515 1 17614293585481919660 20764821 26 18337388236407184600 21033648 29 17536860092754927756 23558518 356 18269541780736036341 35225 105 18196923594919271916 38695281 34 9437480482209868475 392239 28 18189045563719999074 469060 322 15938351867823258292 57527585 21 18128801100988042373 9896288 288 18268433606423565976 > 694.21 9.92 6.77 2.57 0.06 0.06 1.76 -9.26 -5.46 -5.8 -2.94 0.16 -0.7 -0.38 > 1397.142 > 411.8 > 2 5 10 $$$$