363270 -OEChem-04252410473D 55 59 0 1 0 0 0 0 0999 V2000 -1.3414 -2.2460 -0.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -2.6208 1.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 0.6391 -0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 1.8698 -0.2244 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0048 -1.4662 0.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 0.4355 -0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3225 -0.4548 0.5332 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8521 1.0381 1.8917 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6355 0.1867 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7601 -0.0524 1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 0.5062 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 2.2520 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -0.3608 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 2.4509 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 0.9756 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -1.8994 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.7321 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 2.1693 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.2430 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 0.6318 -2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 -1.1328 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 0.8485 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -1.9415 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -3.5912 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 0.0557 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 -1.3198 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 2.0514 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 0.1942 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 1.3284 2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -0.8727 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 0.3503 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.8875 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 -0.4009 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8742 1.2423 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 3.0486 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 2.6565 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 3.5397 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 2.1472 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 2.0572 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 0.7214 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 2.5817 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 2.7305 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -2.4070 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 1.0554 -3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -0.4506 -2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 1.0504 -3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 1.9216 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -3.0126 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 -3.7595 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 -4.2970 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -3.7386 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 -1.9246 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 2.3391 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 2.3450 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 2.5856 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 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 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 363270 > 0.8 > 5 12 8 10 7 14 2 4 11 6 1 9 13 3 > 24 1 -0.43 12 0.27 13 -0.33 14 0.27 16 0.66 17 -0.18 18 0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.28 3 -0.36 4 -0.81 43 0.27 47 0.15 48 0.15 5 0.03 52 0.15 6 0.27 7 0.24 > 5.2 > 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 13 17 19 21 rings 6 19 21 22 23 25 26 rings 7 4 6 7 13 14 17 18 rings 8 4 6 7 8 9 10 11 12 rings > 27 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 00058B0600000005 > 85.9158 > 51.013 > 10366900 7 17561359587001449042 10498660 4 18334295379471303340 10906281 52 18271257031686688573 11135609 187 18339914948946546389 11578080 2 17486761146119435299 11961588 58 17241027848091007925 12236239 1 17988645155916316953 12403814 3 18113625564144671289 12788726 201 17846501379162061905 12969540 114 18042108904516455727 13140716 1 18194131925800148521 13224815 77 18261116270730411576 13383661 66 15768358616514213190 13583140 156 16950286191439221576 13631057 29 18056758960743851598 13911987 19 18409722946346405781 14790565 3 18267310824130288888 15196674 1 18335707079091862464 15238133 3 14057280827424636606 16945 1 18260830350267305977 17349148 13 17989202608132075650 17492 54 18263057995438074453 200 152 18272643516012818321 20511986 3 18261095405921647426 20775438 99 16043593972575997103 21033648 144 18341606062223115380 21033648 29 17530960259193906117 23227448 37 18040999578571884286 23402539 116 18201432537290675725 23419403 2 16396263349117377369 23559900 14 18340199804231662024 2838139 119 17170089471006621797 34934 24 18260828198319950482 350125 39 18266188411862835243 4028521 119 18040712528585269709 4340502 62 16009314193449874793 484989 97 18124021597985815783 5104073 3 18188216377761043200 9709674 26 18268154158713344270 > 528.08 10.24 2.97 1.58 14.03 1.64 0.36 -3.11 2.63 -0.48 0.56 -2.65 -0.13 -0.61 > 1165.73 > 281.1 > 2 5 10 $$$$