18771262 -OEChem-04182412113D 44 46 0 0 0 0 0 0 0999 V2000 -2.6175 3.7235 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 -2.4992 -0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -2.0963 1.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -0.5394 2.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.4083 -0.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -0.4736 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -1.5246 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 0.7101 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -0.9583 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -0.6203 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -2.9685 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 2.0844 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 1.3818 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -0.2077 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -1.6443 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 2.6755 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 -3.6418 -2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 3.0300 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -0.6625 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 0.6267 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -1.3426 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -0.2827 2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 1.0063 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 0.5515 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 3.2636 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 0.0170 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -1.6439 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -3.1345 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -3.4831 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 2.3636 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 1.0151 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -3.1913 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -4.7069 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -3.5488 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 4.0793 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 -1.3331 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 0.9874 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -0.6414 3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 1.6555 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 0.8459 2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5113 4.1500 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 2.7611 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 2.6573 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 -1.9392 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 21 1 0 0 0 0 3 44 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 18771262 > 0.8 > 1 18 14 15 9 11 13 16 10 12 5 17 6 3 2 4 19 20 7 8 > 33 1 -0.36 10 0.32 11 0.18 12 -0.11 13 -0.18 14 -0.14 15 0.65 16 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.72 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.65 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.5 5 0.33 6 -0.18 7 -0.18 8 -0.2 9 -0.24 > 6 > 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 21 anion 5 5 6 7 8 9 rings 6 14 19 20 22 23 24 rings 6 5 8 12 13 16 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 011E6D3E00000001 > 66.4042 > 50.922 > 10074138 170 18116131338449550881 10165383 225 17702402791609077590 10369192 42 16266853090441394864 10906281 52 18335988580165541757 11387372 6 16881037703808461330 11578080 2 17916881105718255681 11595378 159 18408604794660765674 12422481 6 18265922201764429969 12553582 1 18264499562008164366 12633257 1 17916296320325382714 12788726 201 18188222007972180256 12824470 246 16950560021289385480 13140716 1 18264500631913878645 133893 2 17179945840945668670 13761468 95 15183398742512642024 13965767 371 18056789583512506475 14178342 30 18261679172869506350 14420673 8 17903061245897291514 14787075 74 17389395023846243766 15295992 7 17915441828033872704 15475509 35 16808150291997723315 17974551 9 17904166306221225146 20600515 1 17912656987854838030 21033648 29 18059566980355078544 21344244 78 17982471565957114675 22112679 90 17980198918018850214 22182313 1 18270415896516785703 23419403 2 16118468476084480983 23559900 14 18194413182155163236 2748010 2 18268443346913222990 3187 122 18261946440147694900 352729 6 18337114475281798373 392239 28 17753321269617913360 495365 180 17770489850925855750 5265222 85 18341343262655758326 7097593 13 17680127605095211354 7808743 9 18410854331385998908 90316 7 18267293408306350758 9981440 41 18127106611835536466 > 486.03 7.86 4.17 1.8 6.5 0.58 0.77 2.68 4.75 -5.12 -1.54 0.47 -0.88 1.09 > 1062.012 > 264.4 > 2 5 10 $$$$