5311055 -OEChem-05062402393D 59 61 0 0 0 0 0 0 0999 V2000 1.4405 0.5494 -0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 0.8415 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -0.9920 1.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -0.7566 1.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 0.6597 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 0.0038 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 0.2438 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 1.6308 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 0.3445 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 0.1673 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 1.5403 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -0.7622 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 2.0045 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 0.7894 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -0.8307 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7801 -1.3539 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 2.5761 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -1.3041 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 0.4086 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 -1.2116 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 1.5925 2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 -0.5921 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 1.8654 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -1.5161 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6497 -2.4967 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -2.4013 2.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8735 -1.0004 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5888 1.1536 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -0.0404 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 2.0997 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 -0.3763 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3431 -1.5639 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 2.6750 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 2.5892 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 -1.7237 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4174 -0.5742 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 2.0413 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 3.2370 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 3.2106 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 0.8893 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 -1.9899 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2089 0.9754 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 1.0268 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 2.4801 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 1.4866 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 2.2415 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 2.7198 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -2.2712 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -2.0328 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -0.7974 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3330 -2.1549 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2496 -2.9036 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0367 -3.3071 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 -3.0521 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 -3.0164 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -1.9746 3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4947 -0.3940 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 -0.8764 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0065 -2.0561 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 18 2 0 0 0 0 4 7 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 5311055 > 0.8 > 1 5 4 3 10 9 2 8 7 6 > 25 1 0.33 10 -0.02 11 -0.3 13 0.37 14 -0.14 15 -0.14 17 0.18 18 0.48 19 -0.15 2 -0.84 20 -0.15 22 -0.14 23 0.14 24 0.14 26 0.14 27 0.14 3 -0.57 30 0.15 4 -0.62 40 0.15 41 0.15 6 0.11 7 0.41 8 -0.18 9 0.37 > 6 > 7 1 1 cation 1 25 hydrophobe 3 2 4 7 cation 3 3 4 18 cation 5 1 5 6 8 11 rings 6 10 14 15 19 20 22 rings 6 3 4 5 6 7 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00510A4F00000001 > 93.7938 > 35.751 > 10366900 7 18408890624971489528 10693767 8 18189036677691619819 11370993 70 17703790301625568846 11991303 11 15430315893275553275 12553582 1 17604160267314244788 12596602 18 16271925983261074846 13140716 1 17750818690304640816 13583140 156 16486684784335660537 13782708 43 18340486677934498494 13911987 19 17167868569092828335 14294032 229 17025139732336890933 15420108 30 18049161069387658497 16752209 62 17385716963671870356 17349148 13 18259991478487437213 18222031 100 18113893887942136141 200 152 17418092092441907752 20600515 1 17969242104222674972 20715895 44 15480159847163917185 21130935 74 18059853905967436990 22393880 68 18115570622548633725 23402539 116 18114464478652744765 23522609 53 18195839335000679348 23559900 14 17968392203841678172 23569943 247 18121216476876257210 283562 15 17968652709844479565 2838139 119 13984654846263757727 4340502 62 17060054891031404470 5104073 3 17346318154781283891 563151 248 18129122060506511931 6086070 43 18265313054515518456 7495541 125 16415191325809561115 > 535.72 13.67 2.41 2.13 0.67 0.08 -0.7 -6.83 2.45 2.35 0.07 1.18 -0.4 -0.37 > 1136.335 > 301.5 > 2 5 10 $$$$