448697 -OEChem-03282410313D 31 31 0 1 0 0 0 0 0999 V2000 0.0614 -0.2563 1.3278 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9379 0.7433 -0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -1.3735 -1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 2.0706 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 2.1449 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 0.1167 1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 0.0948 -1.2758 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 -1.1084 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -0.2798 -0.6614 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3583 0.5913 -0.2304 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8053 0.3262 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0764 -2.5374 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -1.1663 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 0.9798 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -1.1629 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 0.8168 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -0.8872 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 1.6640 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 0.7834 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 0.8913 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 -2.5732 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -3.0973 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.0890 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -0.1755 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -1.7832 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -1.6093 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 -1.7900 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -1.5218 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.5535 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 -2.3247 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 2.4562 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 4 14 2 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 448697 > 0.6 > 1 18 7 19 24 4 6 15 21 5 10 20 22 8 12 11 14 17 23 2 3 16 9 13 > 18 1 -0.46 10 0.5 11 0.06 14 0.66 15 0.28 16 0.66 19 0.36 2 -0.65 29 0.5 3 -0.68 30 0.4 31 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.9 8 0.23 9 0.33 > 5 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 2 4 14 anion 3 5 6 16 anion 3 8 12 13 hydrophobe 5 1 7 8 9 10 rings > 16 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0006D8B900000001 > 36.9518 > 61.014 > 10980938 120 18263090941573422008 12326174 3 17822571590994052546 12346645 44 18335988640031111988 12423570 1 16192885261899145378 12491281 212 18335707169180381730 12932764 1 18334296444111704485 13296908 3 16008746870750097859 13380536 127 18273207621174941503 13538477 17 18201434757767571317 14787075 74 17256801724917236695 15219456 202 16587737620862998130 15279307 12 18342177747891966871 15279308 10 18412261709936369149 15775835 57 18409737256824020540 15852999 172 17096073813720127195 16945 1 18264762169145791358 18186145 218 18411139173220930732 19422 9 18273214200848886206 201361 129 18337963289768232936 20233049 118 17130989746311089280 20279233 1 16008746905410503523 20559304 39 18339646611805107513 20645476 183 18129667396323934141 20645477 70 17895739730288633375 21061003 4 17388531601685372954 21501502 16 18336257968470862530 21524375 3 18115590490814195340 21730867 7 17749394754005731056 22445834 79 18336549309230129651 23236772 104 18341051929710380351 23402539 116 18343584053819066052 23419403 2 12979722074552436954 23493267 7 17417542310520612377 23526113 38 15553900874965520629 23557571 272 17274809273038147793 23598291 2 18339920411717588230 2748010 2 16153705362838323047 305870 269 18335143063896666436 3248919 1 18059282184941029215 474 4 18115593801627936444 53748568 43 18342179951093781375 633830 44 18188507842778702636 7364860 26 18265623086887561326 7615 1 18339066121347569997 77492 1 18410568479124813943 81228 2 17105100989373884610 88987 49 17703497814473666293 > 298.79 5.52 2.01 1.35 1.34 0.24 0.18 -0.88 0.09 -0.56 0.08 0.26 0.25 -1.31 > 593.543 > 178.9 > 2 5 10 $$$$