60190254 -OEChem-05072415423D 65 69 0 1 0 0 0 0 0999 V2000 3.5914 -2.2689 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.7333 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.7181 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 4.1074 0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -2.4706 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -0.4151 -0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 2.6037 -0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -1.0494 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -1.8905 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -1.8812 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -1.2472 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 0.4652 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 1.0644 -0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6987 1.3598 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 1.1626 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -0.9581 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -1.0481 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -0.1587 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 -0.2891 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7264 -1.2663 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 2.5138 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 1.6215 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -3.3028 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 0.8149 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 3.8344 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 -3.6838 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 3.5247 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 1.8169 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4398 3.1512 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 -4.6063 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 -4.9753 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 5.4558 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -1.3404 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -2.6342 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -2.6254 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 -1.3293 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -2.3023 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -0.9298 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 1.5169 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 -1.6940 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2818 -0.6022 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 0.7589 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -0.8749 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1850 -2.2369 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 0.5613 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 0.3859 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 2.6197 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 0.9790 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -0.2174 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 4.4231 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 3.6290 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 4.3812 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -4.1799 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -2.7710 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 4.5462 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 1.5406 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 2.0858 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 -5.5273 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 -4.1305 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -5.4905 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -5.6401 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 -4.0822 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 6.0808 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 5.7985 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 5.5972 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 22 1 0 0 0 0 2 57 1 0 0 0 0 3 23 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 39 1 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 24 28 2 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 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 60190254 > 1 > 1 37 16 28 29 7 33 24 18 11 8 19 35 27 34 26 15 23 32 30 21 36 17 10 20 9 13 25 5 4 12 2 14 31 6 22 3 > 38 1 -0.57 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 -0.19 17 0.57 18 0.16 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.26 26 0.06 27 -0.15 28 -0.15 29 0.08 3 -0.57 32 0.28 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 49 0.15 5 -0.51 55 0.15 56 0.15 57 0.4 6 -0.66 7 0.05 8 0.16 9 0.22 > 9.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 4 5 8 9 10 rings 5 7 12 14 15 21 rings 6 15 21 24 27 28 29 rings 6 6 8 11 12 13 14 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966E2E00000001 > 84.2004 > 56.006 > 10006869 2 18053663856437424439 10074138 170 18266718239223752954 10411042 1 17980773945261896303 1100329 8 18335419062563188960 12293681 160 16892893062932680076 12293681 4 18412818110655631807 12788726 201 18192160492909200838 13140716 1 18339078305990414664 13540713 4 17988368075129448590 13540713 5 18187374263665507052 14068700 675 18263634242257660274 14178342 30 18408318866093599742 14790565 3 18194136121994376133 14866123 147 18336260163189251386 15042514 8 18410009940113433026 15420108 30 18047746001842605539 15629462 23 18271225180721288951 15927050 60 18194399987731799642 16728300 4 16521868967482966138 16992752 21 18265901435813948070 18365409 1 18339636742750924997 19301679 30 18411702123138409430 20642791 13 18408879642698747282 21033648 29 17979334393037905480 21304303 172 18410569621597190418 2132832 1 18188768482710863030 21344244 78 18122046870237260618 25147074 1 18113626715960421244 5028188 123 18409735050809275494 5104073 3 18265874944756340834 58807428 26 17977102366540929112 6058803 2 18187661231742268308 79837 15 18338804390662489123 9658208 31 18197507212186834262 9896288 288 18411973651186887418 > 620.12 11.88 7.43 1.33 15.14 1.09 -0.2 -7.41 4.38 -17.09 1.26 1.31 -0.09 -2.62 > 1331.279 > 344.8 > 2 5 10 $$$$