9982767 -OEChem-04252410123D 75 78 0 1 0 0 0 0 0999 V2000 -6.2155 0.7011 0.3758 S 0 0 2 0 0 0 0 0 0 0 0 0 -6.9298 1.1422 -0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0550 -0.0631 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -1.6933 -2.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 0.9349 1.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 1.6884 -0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5799 1.1465 -0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5557 0.7870 0.7572 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3970 -0.3841 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -0.6136 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 3.1591 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 1.5442 -1.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0207 1.1085 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 1.5031 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 3.5367 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 2.5588 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 0.9631 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 3.0719 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 0.2324 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 1.3636 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.5833 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -0.2938 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0251 -1.0561 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 0.1183 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 -1.6959 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6827 -0.3471 -0.4365 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0295 -2.2304 -0.8228 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5061 -1.8517 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 -1.7250 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 -1.7132 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 -2.4829 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 -3.1065 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5279 -3.0947 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7275 -3.7914 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 1.5022 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 1.0156 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -0.8019 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -0.8976 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 -1.0772 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -1.2869 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 3.8674 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 3.3335 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 1.1630 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 2.2281 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 0.5064 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 1.6351 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 3.5890 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 4.5449 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 2.8809 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 2.7059 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 -0.1277 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 1.2864 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 3.4831 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 3.5581 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 3.3704 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -0.7620 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 2.4506 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 1.0063 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 1.5928 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 1.2061 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2847 -0.3012 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5279 1.8902 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3868 0.2055 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 -3.3219 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9564 -2.4086 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 -2.1351 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7131 -1.2070 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3092 -1.1964 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -3.5253 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -2.1448 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 -3.6488 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0346 -3.6283 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1367 0.8968 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -1.9780 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -4.8670 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 2 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 3 26 1 0 0 0 0 3 73 1 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 62 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 30 33 2 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 34 75 1 0 0 0 0 M END > 9982767 > 1 > 1 13 5 10 9 11 4 2 3 8 12 6 7 > 35 1 1.14 13 -0.28 16 0.14 19 -0.15 2 -0.65 20 0.11 21 -0.15 22 -0.14 23 -0.01 24 0.14 25 -0.14 26 0.28 27 0.42 29 -0.15 3 -0.68 30 -0.15 31 -0.3 32 -0.15 33 -0.15 34 -0.15 4 -0.68 5 -0.99 56 0.15 59 0.15 62 0.4 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.4 74 0.4 75 0.15 8 0.14 > 8 > 10 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 6 7 8 9 10 rings 6 22 24 25 26 27 28 rings 6 23 29 30 32 33 34 rings 6 6 8 11 13 15 16 rings > 34 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 0098532F00000001 > 94.9444 > 50.806 > 10076449 9 18408045100408969392 11393246 34 18412260658191692639 11477941 20 16081083762664653053 11505856 67 14492125577477615847 11621639 179 17606665943810725485 117089 54 18337392768125488227 12422481 6 17989486355289255743 12522641 126 18115593802192367932 13690498 29 18334005099199836548 13782708 43 18413106190774714699 14251764 30 18410291385035863736 14344974 204 18199466748145934023 14556957 393 15357977820081079455 14856354 85 18341613694638456741 14955137 171 18343862221154305721 15064986 266 18058457517720529072 15064986 96 17704081685735338351 15183329 4 18260261962601081699 15289351 153 9655582877223630900 15352257 5 18411981360119887747 15361156 5 18113624508083577529 18608769 82 18408602552751283346 21682296 61 18341894117189456299 23522609 53 18191895438025648757 23559900 14 18337943576501587769 24771750 20 18192997252362505012 255183 451 18336261352953156173 2747138 104 18201716246093745744 2838139 119 9079106761167938480 335507 130 17822018600684564701 4149490 64 18339354177470297130 437795 70 18187364363249211163 437815 12 18411420630669424409 636775 8 18341619179691209702 6691757 9 14764341661138360285 8863177 126 18410852178868106411 999808 66 18342738515859356287 > 680.96 23.96 4.09 1.39 14.62 0.64 0.23 18.96 1.35 -3.97 0.28 -0.23 -0.11 1.5 > 1424.489 > 387.6 > 2 5 10 $$$$