1068267 -OEChem-04252410033D 53 55 0 1 0 0 0 0 0999 V2000 1.5488 2.1391 -0.0568 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 2.8274 -1.6854 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 1.2913 -0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -2.0231 -0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -2.7304 0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -0.6658 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 0.6468 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 1.2368 -0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.0235 0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2349 -0.8182 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 0.0172 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7434 -0.6911 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 1.3929 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5831 0.2184 1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 2.1651 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -0.4315 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 0.0935 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 0.6207 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -1.8084 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 1.5274 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -3.3709 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -3.4024 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 0.2065 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 0.2321 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 -0.9523 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6415 1.4403 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0651 -0.9284 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0354 1.4640 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7472 0.2796 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -1.2011 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -1.6812 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7150 -0.7892 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -1.7029 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 -0.7121 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 0.5434 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 1.0004 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 2.6151 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 2.9656 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1824 0.0833 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8582 -0.3648 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9414 1.1329 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -0.2282 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -3.7343 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -4.0045 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 1.8661 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 -4.4211 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 -3.0155 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -2.7648 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1578 -1.9039 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1292 2.3910 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6195 -1.8506 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5670 2.4055 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8324 0.2985 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 1068267 > 1 > 1 15 22 7 49 27 48 37 52 46 26 8 55 30 50 31 2 36 5 39 43 24 42 47 33 29 17 34 10 12 53 28 45 35 51 21 14 18 32 19 13 41 38 6 54 11 4 16 23 3 40 56 44 20 25 9 > 32 1 -0.08 10 0.18 11 -0.18 13 -0.14 15 0.46 16 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 9.8 > 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 11 13 16 18 rings 6 24 25 26 27 28 29 rings 6 3 9 10 11 13 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 00104CEB00000001 > 91.7627 > 50.843 > 10 15 18335132134017541752 10050765 1 18046625594803483720 10165383 225 18272088288040998976 10299344 5 18040437689375560769 10835480 77 18264766568152755701 10906281 52 17968682461599747541 1100329 8 18341893060137105496 11135926 11 18410002226674339111 11421498 54 17203053963156932763 11524674 6 17989487437647303567 11578080 2 17344050026345627152 11646440 116 18060419118877792648 11719270 70 18412543193344810963 11963148 33 18114175341449922243 12107698 1 17458344130355298541 12166972 35 16515687744960903964 12516196 113 18342459244776238601 12838862 33 18340470210560179241 13140716 1 18265892647709161642 13402501 40 18334014986694638393 13692114 37 17916855941104617279 14117953 113 18409168796923470277 1454969 45 18408040723678513111 14840074 17 18334857238408138349 15183329 4 17967813838528380473 15297060 5 17560803251688989023 15849732 13 18408887343136473292 15927050 60 17690568897513930380 16728300 4 17606938626356307114 18608769 82 18408884040707600942 18681886 176 18412259558120915601 21150785 3 13190342366017034664 21197605 99 18337961207263534603 21267235 1 18408888408953351476 21344244 181 17775017743295104206 21583282 1 17387430140538298812 21623969 137 18410014321407206549 21781051 124 18262255381772384614 22224240 67 18273210902661908811 22956985 138 17681264461353863370 23522609 53 17825135686075139532 23559900 14 18336263561468536633 3004659 81 17748828526813447552 3178227 256 18409735062127420064 335352 9 18412265056074218982 350125 39 18409448081382612716 4073 2 17895202163433273627 4093350 32 17060062493223875246 4340502 62 18202283602071273429 5486654 2 18343868822334111477 563151 248 17561078120293037279 57527306 92 16343702114906559905 58260988 647 16485588528894606054 59521120 56 17560513032332833775 59755656 215 18340773654595289502 59755656 520 18272082820753756159 6669772 16 17988929929164758830 > 571.07 19.96 3.1 1.05 7.84 1.87 -0.07 -2.85 6.18 0.77 -1.46 -0.12 -0.01 0.03 > 1187.588 > 327.1 > 2 5 10 $$$$