148202 -OEChem-04232418493D 60 64 0 1 0 0 0 0 0999 V2000 -5.5330 2.6157 0.3892 Si 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 1.8788 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -1.4672 1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 3.1738 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 0.2898 1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 1.0523 -0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 -2.2644 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -0.0003 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 1.3448 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 -0.3948 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -0.2929 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2509 1.2726 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 0.6273 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -0.9598 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 0.1092 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -0.4450 0.2059 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1096 1.4172 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 -0.7905 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 1.9808 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -1.7515 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 -1.0336 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 2.3425 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 3.3356 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8346 3.9739 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0642 1.8937 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -2.6576 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 0.5949 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -2.2162 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 -1.6187 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -3.9961 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 -3.5626 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -4.4520 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 1.7510 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 2.0673 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 0.4966 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 1.7012 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 1.4083 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 0.2156 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -1.8465 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -0.2765 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -1.8401 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 2.5173 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 3.3106 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 3.7661 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7448 4.1236 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4065 2.5609 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 4.3802 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 3.5920 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 4.7914 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4738 1.0805 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8372 2.6595 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8283 1.4965 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 -1.5622 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 -0.8463 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -2.3406 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 -2.1504 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -1.1002 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -4.7150 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5919 -3.9160 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -5.5035 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 22 1 0 0 0 0 2 27 1 0 0 0 0 3 16 1 0 0 0 0 3 57 1 0 0 0 0 4 19 2 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 39 1 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 148202 > 0.8 > 2 1 3 > 35 1 0.32 10 -0.14 11 0.08 12 -0.08 13 0.14 14 0.34 15 -0.14 16 0.48 17 -0.12 18 -0.15 19 0.62 2 -0.43 22 0.42 23 -0.08 24 -0.08 25 -0.08 26 0.31 27 0.66 28 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 39 0.15 4 -0.57 5 -0.57 53 0.15 57 0.4 58 0.15 59 0.15 6 -0.47 60 0.15 7 -0.62 8 -0.14 9 0.44 > 4.8 > 11 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 8 9 11 14 rings 6 2 15 16 17 22 27 rings 6 20 26 28 30 31 32 rings 6 6 11 15 17 18 19 rings 6 7 8 10 14 20 26 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 000242EA00000002 > 84.8565 > 56.072 > 10050765 1 18337955705177949572 10411042 1 17905888433789531359 1100329 8 18410857650952347209 11007060 377 18342739594718918049 11136131 41 17899130517470909699 12107183 9 18263353703514904506 12977781 61 17702686396684411575 13073987 5 18338232790534176520 13383665 225 18188504583299900164 13540713 5 18042413610539104740 14020679 6 17676499323575597793 14347332 77 18194399116053444031 14790565 3 18193838129047522965 14866123 147 18409448073008877971 15021287 119 17385446522724723333 15131766 46 15432322540296814607 15183329 4 18410292467431283365 15196674 1 18337107973001368542 15230672 131 18191026703733504782 15361156 5 17968107438450838612 15890870 6 18266177237055081629 15927050 60 18339359657147251887 17492 89 18266462194907124614 17844677 252 18337677537104465066 19301679 30 18120948449510650195 21130935 74 18410565215968106082 21236236 1 18411697725375786615 21267235 1 18262801912102879862 21307412 95 18056781844445877542 23522609 53 17895776079045441244 23559900 14 18193548085146878539 23569917 315 18341337708846546607 23576562 1 18115039600564823045 24771293 8 18188207732540904884 255183 313 18269293352160692323 32027 91 18128546968496474078 335352 9 18410294675139062052 350125 39 18265615558094624135 3534868 343 17541668648245415983 38695281 34 18264769853501679881 4073 2 18411418436500408834 4144715 1 18339088180400296842 4408954 64 16159391114182030747 5104073 3 18336819888112369760 59755656 520 18336825308693179047 6009941 240 18201719535848439552 6058803 2 18116995692185691270 6086070 43 16343690050321975074 6698420 124 18058178232760460505 7226269 152 17988360365109199273 > 643.32 17.14 5.21 1.03 9.8 3.46 -0.29 -9.04 -2.5 -9.39 -0.34 -0.1 -0.52 -0.41 > 1398.612 > 357.8 > 2 5 10 $$$$