68116068 -OEChem-04242420433D 55 56 0 1 0 0 0 0 0999 V2000 3.7016 -0.9818 -1.8563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -3.4554 -0.3464 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -2.2883 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 2.2149 -1.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -1.6400 1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 -2.6180 2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 2.0452 -0.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 0.5771 0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 1.5897 1.9592 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 1.2452 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 -0.1663 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8294 0.9803 -1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9123 -0.2059 -0.7069 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5001 0.1655 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -1.0025 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 -1.6687 -0.6170 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5341 -0.8479 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 1.9505 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 2.1999 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -0.5979 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 1.1048 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -2.0286 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -1.7573 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -2.5198 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.6503 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 2.2882 1.4856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0571 3.7670 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -0.6913 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 0.4073 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 0.2194 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 2.1847 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 1.3242 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 2.9000 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 1.6877 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 2.7000 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 3.0097 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 0.0867 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -1.1577 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 -1.3187 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 1.8083 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 1.6832 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 0.5326 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 0.3118 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -1.2764 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -3.5650 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -2.1006 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -2.6061 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 2.0057 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -2.3820 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 2.1937 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 3.9205 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 4.2470 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 4.2886 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 0.6232 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 2.0105 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 48 1 0 0 0 0 5 17 1 0 0 0 0 5 49 1 0 0 0 0 6 22 2 0 0 0 0 7 25 2 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 43 1 0 0 0 0 9 26 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 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 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 68116068 > 0.8 > 1 6 3 7 5 2 4 > 25 1 -0.29 11 0.14 12 0.28 13 0.3 14 0.14 15 -0.12 16 0.28 17 -0.06 2 -0.29 22 0.71 23 0.58 25 0.57 26 0.33 3 -0.43 4 -0.68 43 0.37 48 0.4 49 0.45 5 -0.53 54 0.36 55 0.36 6 -0.57 7 -0.57 8 -0.73 9 -0.99 > 5.2 > 12 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 3 10 18 19 hydrophobe 3 14 20 21 hydrophobe 6 10 11 12 14 15 17 rings 6 3 11 13 15 16 22 rings > 27 > 5 > 0 > 0 > 0 > 0 > 1 > 6 > 040F5E6400000001 > 90.7846 > 60.914 > 10165383 225 17767431310510404360 10366900 7 18337121106668682886 10863032 1 17774725363248143879 1100329 8 16242083832696107043 12293681 4 17478328634874096468 12403259 226 18262519165314611943 12633257 1 18189037824368033192 12716301 132 17894635846320372250 12788726 201 16756334247328148812 13134695 92 18199752440716406894 13140716 1 18188223034802050467 13224815 77 18407761447577397519 13911987 19 17913806927469253198 14142880 1 17623271085217182164 14178342 30 18188217601915866617 14223421 5 18408605859601638701 14787075 74 18263088712886543110 14955137 171 17987524719371561350 15209289 33 18118980100173170819 16945 1 18199473168762396663 1813 80 16628861482320312678 19930381 70 18130783516347910745 20600515 1 17605266487965598525 20691752 17 17967254187193861083 21041028 32 17984989185106568496 21524375 3 18268697488770484088 21731228 192 18195229230120598376 22182313 1 18187077356728681941 23419403 2 18411421674267277589 23493267 7 15864652552426702979 23526113 38 18266189326759934406 23558518 356 18268153063138351601 23559900 14 18260276273452574204 238 59 18201716266998590572 2748010 2 18187376445171373671 3286 77 18340488850596866495 474 4 18201148961879947688 495365 180 18273495680093865271 5845 1 9247453501887691528 5895379 119 16197364701861080425 70251023 43 18198323084295656751 90316 7 17460014387460348013 9981440 41 18055619866454480480 > 520.08 7.26 4.01 1.9 2.79 1 0.01 0.75 -0.33 -4.49 -1.03 -0.17 0.13 2.48 > 1063.949 > 301.4 > 2 5 10 $$$$