9947823 -OEChem-09032121143D 51 51 0 0 0 0 0 0 0999 V2000 7.6339 -1.2158 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1592 0.0205 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0628 -1.2226 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 -2.5204 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 -0.0746 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 -2.5253 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -1.2275 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 1.2468 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 0.1340 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 1.1463 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.3968 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 1.1641 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 2.3455 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 3.6830 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 2.1656 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.9165 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 0.8586 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -0.3465 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -1.6662 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 -0.2109 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7207 -1.2744 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 -1.2556 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 -1.1519 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 -2.6528 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -3.3728 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -3.3478 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -2.7454 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1573 1.2860 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 2.1925 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 1.2068 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 -0.6923 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7401 0.1305 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 1.0652 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 2.0643 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 -2.1007 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -0.4773 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -1.8093 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 0.2202 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 4.4938 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 3.8976 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 3.7148 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 3.0557 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -0.0122 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 1.7942 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -1.8625 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -2.5191 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 -1.6665 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 0.7919 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2806 -1.0765 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -2.2899 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 -1.4478 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 9947823 > 0.8 > 1 25 13 22 23 2 7 21 9 17 15 6 4 20 3 18 16 19 8 5 11 24 12 10 14 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0097CAAF00000001 > 50.4727 > 30.446 > 10165383 225 17968652702277918885 10369192 42 11819281044319690026 10693767 8 17624400280103524095 10803635 8 17748821895652383302 11315181 36 18060422412953963656 11393246 34 17986684679930281174 12166972 35 17967537912728199678 12363563 72 18342188798705545996 12555020 224 18408879664114931439 12596602 18 15052012347549273566 12760667 363 18341614789332637108 12788726 201 18264203613012823968 12892183 10 13182753523829912564 13402501 40 18411421713323332222 13631057 29 18412266100131170768 13761468 95 16010978793434169516 14251740 79 18113337492119273393 14251752 14 17167855336440766886 14790565 3 17619352005228514857 14866123 147 18269844121022983297 14931854 50 18114177510502935838 15052358 14 18334564734098031197 15163728 17 15214672972692221687 15183329 4 16660358182588319082 15352361 1 18412267250580980246 15880784 105 17203603805154905288 17492 89 18052536866131543503 17857418 61 18409450254983788896 17870717 6 18186801404869001599 20374829 77 18410293614271609440 20403669 9 18342747316468794422 20645477 70 18265328589464748112 21033650 10 17095796646617233077 21403212 168 18199763462335854857 21756936 100 7997683165290475376 23198884 109 15213303019151335988 23402539 116 18413389813145480492 23403322 49 18411421751882708961 23559900 14 18338229483141106464 255183 313 17981627982298195537 3004659 81 18114179752939665616 329604 57 18410299116763071188 335352 9 18411136923080216685 3421961 26 18199467838813867064 4280585 95 18333446539404903536 44062 13 18335983172617073375 46194498 28 17533213313317429285 463206 1 18267589185245069326 5283173 99 18259979358079672380 559249 180 18412826876488229333 6138700 20 18410011018218926027 6431902 208 18341612603526723094 9709674 26 18047471411751126945 9862886 166 18260546710869684102 > 426.3 15.21 3.16 1.12 25.9 1.53 -0.17 -10.05 -3.4 -1.37 0.64 -0.99 -0.28 0.54 > 848.849 > 252.7 > 2 5 10 $$$$