69060444 -OEChem-05032416383D 48 50 0 0 0 0 0 0 0999 V2000 8.5201 1.3865 -0.7430 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -1.8731 -1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -2.5426 -0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -1.1326 0.9647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -0.1749 0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 1.8580 1.8551 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0185 3.0874 0.4452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -1.7985 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -2.0212 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -1.3859 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 -0.5502 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -2.8407 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.3439 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -2.6343 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -1.1699 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 0.2359 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 1.2307 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -1.4776 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -0.3701 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3572 -0.4317 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 1.6192 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 1.0119 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 0.0185 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2587 1.0131 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 1.6639 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1289 1.7621 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4123 -0.8541 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 3.0269 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 3.6869 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -3.0575 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -1.8322 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 0.2717 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -3.8185 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 0.6557 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -3.4614 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -0.2409 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 0.2860 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -1.1411 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 2.3930 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -0.4511 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 1.1250 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 2.5787 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 1.6298 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0448 1.3152 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1406 -0.1602 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 -1.9061 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 3.5559 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 4.7502 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 26 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 69060444 > 1.2 > 1 39 2 16 52 17 53 48 28 14 21 55 33 56 49 27 41 11 35 50 25 22 54 12 46 3 43 8 51 36 44 30 31 61 42 38 26 47 60 13 19 6 57 59 29 18 7 24 40 5 37 20 23 45 32 58 4 15 9 34 10 > 46 1 -0.19 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.12 17 0.1 18 0.62 19 -0.15 2 -0.57 20 -0.01 21 -0.15 22 0.03 23 -0.15 24 0.19 25 -0.15 26 0.16 27 -0.3 28 -0.15 29 0.16 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.9 7 -0.62 8 -0.14 9 0.44 > 8 > 11 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 16 17 19 21 23 24 rings 6 7 22 25 26 28 29 rings 6 8 10 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041DC75C00000001 > 98.5603 > 55.823 > 10087517 78 18259982678268324525 10291535 26 18187088373457167267 10454371 7 18341897381090840381 10670039 82 18335414677976780985 10763959 59 18340490058253069552 10883706 163 17822008722302677893 11135609 201 18261399910629265403 11181472 205 18113905966803578964 11479125 193 17129560596075916024 12895837 130 18411703180015745325 12988421 55 17240478092293379363 13690498 29 17631440328385668631 14347329 18 18408316687901154952 14394314 77 18336550396570090565 14395042 24 17677351493539649889 14556957 393 16128388085311762857 14739800 52 18261095366560340019 14765038 42 18199198287273116297 15119646 57 17988370248408988353 15183329 4 17895187831317433640 15289351 153 18335975412122833714 155225 5 18335981952651715317 15604295 49 18266176326907253492 15975801 100 17604696773312904036 16728433 281 18338808836234377692 17780758 139 10665225952205229159 17980427 23 17676214584223385942 19438510 23 18114467773230277867 21033648 144 18271255983815434259 21033648 29 18340760538129216600 21424621 283 18259988145640496443 21859007 373 18341601651676642584 22122407 14 17459766980733837532 23516275 100 18051956297843609649 23569914 152 17195742060661458694 2838139 119 18411133636691548914 3711267 37 17459770296992208900 3918712 181 18261099786055865557 393628 179 18339629140105468328 397830 11 8790593768206450142 4098825 35 18342739568068561886 437795 83 18202290199389733176 44249763 50 18058716009282669042 445580 204 18408041801530694389 5283173 99 18412824694048874123 5718773 13 9294704490918056441 636775 72 18337390547711928472 636775 8 9006788609873425624 6376802 90 18410020947989038703 > 557.87 21.73 3.67 1.31 22.78 1.47 0.13 15.97 -5.61 -5.75 0.33 0.32 -0.18 0.77 > 1208.935 > 303.8 > 2 5 10 $$$$