10789040 -OEChem-04252417163D 55 58 0 1 0 0 0 0 0999 V2000 -0.3587 -2.7697 -1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -3.3311 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 2.1471 0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -3.9298 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 1.5223 -1.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -1.8472 2.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -0.5458 2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 2.2713 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 1.0138 -1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 0.2430 -0.9985 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -1.6873 -1.8024 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.1071 -1.1116 -1.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5723 -0.4325 -2.2566 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3024 -2.2683 -0.4494 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4915 -1.9538 0.8602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2316 -0.8501 -2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -1.1214 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -1.0149 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 1.3219 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 -3.2567 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -1.2537 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 -0.4613 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -0.2294 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 0.3092 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.4280 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.3148 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 2.8735 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 4.0875 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 4.1578 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 1.2340 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 3.1407 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -1.2075 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -0.0632 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -1.4455 -3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.0257 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -3.0614 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 -3.9272 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -3.1678 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -0.1543 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 -0.1431 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 0.8030 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -4.2954 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -0.0222 3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 2.5468 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4624 3.7036 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 2.0482 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 5.0008 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 3.4677 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 4.3628 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 4.2442 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 5.1705 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 3.7757 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 3.9108 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 2.5786 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 3.6235 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 42 1 0 0 0 0 5 19 2 0 0 0 0 6 21 2 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 30 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 10789040 > 1 > 1 2 4 3 5 > 36 1 -0.26 10 -0.36 11 -0.49 12 -0.05 13 -0.05 14 0.65 15 0.2 16 0.46 17 -0.14 18 0.1 19 0.78 2 -0.68 20 0.28 21 0.45 22 0.08 23 -0.15 24 -0.15 25 0.09 26 0.28 3 -0.43 30 0.63 31 0.28 32 0.1 33 0.1 38 0.4 39 0.06 4 -0.68 40 0.15 41 0.15 42 0.4 43 0.45 5 -0.57 6 -0.57 7 -0.53 8 -0.43 9 -0.57 > 7.8 > 12 1 2 acceptor 1 2 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 4 26 27 28 29 hydrophobe 6 1 11 14 15 17 18 rings 6 17 18 22 23 24 25 rings 7 1 10 11 12 13 14 16 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 00A4A0B000000001 > 129.0824 > 61.895 > 10006869 2 18411412891866733551 10291535 26 18122617512688235272 11578080 2 17469377669916702846 11640471 11 18041825238763720804 12156800 1 17539180264173992441 12293681 160 17974823341146105351 12633257 1 12973885840809456860 12788726 201 18192698149794759379 13583140 156 17251747859161502845 13965767 371 17824538565514235868 14142880 1 17314494006243708934 14251757 17 15769190805061119344 14713325 29 18270690864918560454 14787075 74 18335409206430779591 15664445 248 16906037634359036391 15848702 68 17256240445880628133 17921350 177 16247171264276744204 19930381 70 16251929538521768756 20600515 1 17755036515756633287 20739085 24 17401185795236863994 20764821 26 15601160539118498436 21756936 100 18335423465553910028 21860390 5 17186995398280930197 229495 10 17845953848130833007 23419403 2 17337363680719141727 238 59 17768262214688238609 35225 105 18262221283947659909 531348 171 18059295470166523516 6086070 43 17253414714224933573 6786 2 18196390142527101663 7288768 16 18260832583228865048 9981440 41 18340474625976359898 > 575.18 6.9 5.26 2.39 6.31 2.06 0.17 10.48 -0.47 -2.26 1.44 -0.58 -1.13 -0.49 > 1254.023 > 311.2 > 2 5 10 $$$$