65822 -OEChem-04192406243D 39 41 0 0 0 0 0 0 0999 V2000 4.2917 -1.4585 0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 -0.4354 -2.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 0.5426 -0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -1.5314 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -1.2667 -0.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 1.2804 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 0.6250 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 1.1901 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -0.8299 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -0.8405 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 0.9572 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -0.1699 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 2.7599 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 1.6396 1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -0.2383 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -0.0585 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 0.1633 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 -0.1225 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -2.8553 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 0.3311 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 0.0453 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 0.2722 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 0.4730 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 2.0437 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 1.9881 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 3.2757 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 3.2348 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 2.9423 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9364 2.0592 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 0.8035 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 2.4117 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 0.2127 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -0.2976 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 -3.3556 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -3.0492 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -3.2798 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 0.5070 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 -0.0005 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 0.4028 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 65822 > 0.6 > 1 10 3 2 4 11 8 6 9 5 7 12 > 27 1 -0.43 10 0.59 11 -0.3 12 0.14 13 0.14 15 0.57 16 0.09 17 -0.15 18 -0.15 19 0.28 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.15 3 0.33 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.58 5 -0.57 6 -0.17 7 -0.12 8 0.14 9 0.31 > 4 > 6 1 14 hydrophobe 1 2 acceptor 4 3 4 5 9 cation 5 3 5 9 11 12 rings 6 16 17 18 20 21 22 rings 6 3 4 6 7 9 10 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001011E00000001 > 64.3772 > 30.578 > 10354089 29 18412832412210690752 10498660 4 15482123656946375369 10912923 1 17917983997137367527 11046707 91 14490476409078095717 11370993 144 18041005016470063585 11552529 35 18195536015498281715 11595378 159 17918276428544093065 12236239 1 17989487433293923807 12390115 104 17761220208317770876 12596602 18 18202002144675722747 12633257 1 17822857605371348217 12644460 14 18407758149353717754 12670546 56 18131349704469244289 12916748 109 16486985011519146845 13140716 1 18048028859920481372 13533116 47 18410858728693622803 13540713 4 18044918105565896876 13583140 156 18200316653426714595 13675066 3 17822007609973985239 14251751 18 15285628902727497064 14252887 29 18113896053090625016 14341114 176 18335709325285638857 14341114 328 17775291551765142611 14386348 63 17313106349797474403 14739800 52 16988264474424680722 15081414 286 18410007750329283740 15209294 21 17918274276696859913 15475509 84 17986108513982695232 15880784 105 18334017198824641099 1813 80 18197790903350865310 18785283 64 17677620945816878332 20511986 3 18130216091502654305 20645477 70 18188194430166917198 20739085 24 18339370673479045812 21033648 29 17968081028375266629 21041028 32 18337954463589581084 21065198 48 18060135449098693343 21065201 7 15936681584626170599 21267235 1 18335139736093850462 212916 134 16128370446118337271 21623969 137 17967812756396698330 22182313 1 18043228198958912628 23557571 272 16515674542236373069 23559900 14 16225774016691397247 239999 70 17022627477057606010 268830 7 17846487158493448904 2838139 119 15839565189269731576 312425 54 17968391082670598187 341906 21 16056879113384920523 345986 75 18198334066437108666 3472631 163 16773801419749275353 34797466 226 14907906041017568305 38570 142 18052002469073727516 474 4 18270965755430980597 5104073 3 18189889833999575432 5895379 119 15625960732551564240 602551 16 15647055975505668769 7495541 125 16515404109842366364 7808743 9 16558754528983684353 8863177 126 17749399156274052202 960060 61 7925909274926855586 > 426.07 12.46 2.01 1.62 6.1 0.32 0.27 -0.41 5.92 -4.21 0.16 1.82 -0.21 -0.51 > 930.231 > 231.2 > 2 5 10 $$$$