60574 -OEChem-04242404013D 46 48 0 1 0 0 0 0 0999 V2000 4.2255 -2.8570 -0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -0.0639 -0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 0.0540 -0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2599 -1.0090 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 1.4631 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -0.8281 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.5858 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 0.4505 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 0.9110 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -1.4209 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 0.5980 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -1.9302 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 2.8439 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 0.8078 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -1.7796 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -0.5254 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 1.8665 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -1.7794 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 2.9811 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 1.8269 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 -3.1953 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.0553 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -0.9582 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -2.0189 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 2.2184 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 1.7125 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 0.8552 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 1.9293 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 -1.5627 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -2.1504 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -2.9082 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 3.7239 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 0.9560 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2742 -0.1608 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 -1.7536 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 -1.1204 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9411 -0.4255 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 1.9996 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 3.9583 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 1.6750 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3804 2.8477 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7462 1.7359 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -3.3089 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -3.9263 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -3.4345 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -3.6426 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 60574 > 0.8 > 1 7 3 6 5 2 4 > 21 1 -0.53 10 0.27 12 -0.15 13 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.81 3 0.27 31 0.15 32 0.15 37 0.15 38 0.15 39 0.15 4 0.14 46 0.45 5 0.14 6 -0.14 7 -0.14 9 0.27 > 5.6 > 7 1 1 donor 1 2 cation 1 20 hydrophobe 1 21 hydrophobe 6 3 4 5 6 7 8 rings 6 6 8 11 12 16 18 rings 6 7 8 11 13 17 19 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0000EC9E00000001 > 53.4642 > 35.592 > 10411042 1 18053662469791189958 10906281 52 18127428768979897109 10967382 1 18268984448926976780 11405975 8 18409448089866773163 11578080 2 14709218766693116100 11680986 33 18410856581236075341 12107183 9 18056200168387091505 12507560 40 18338238266744079395 12553582 1 18121486973726069902 12633257 1 18188475917753749081 12788726 201 17831863452128537922 12930653 34 18194401323666211669 13140716 1 18409727374146314635 13533116 47 18341327890355394727 13544592 145 18261954046771510045 13583140 156 18057604467900006841 14022347 108 18194973937227769758 14115302 16 17968671423122061263 14178342 30 18115306821024696373 14223421 5 18265336286045824227 14289901 80 18200025299708971355 14466204 15 17906454321157347753 14790565 3 17977387462661172420 14866123 147 17476362695140871450 15042514 8 17620471312475998270 15196674 1 18412822516584773045 15442244 35 18270962340926861432 16945 1 18269541897048345540 17492 89 18340203102365813447 20645477 70 18202561791260866079 20681651 13 17488459861741584499 20681677 76 18338797926557717463 20832881 197 18190461554175773875 21065198 57 18410013264724016827 21065199 12 18265053703257532843 21267235 1 18269560429394507846 21279426 13 18049718521297469165 21421861 104 17969209054448897304 221490 88 18409733993055122402 23558518 356 18043250352189429651 23559900 14 18410853248499702730 2748010 2 18198325287793129788 335352 9 18340767035596876124 4015057 19 18341599439615192109 49207404 50 18193274324105154314 495365 180 18060124458045300337 5104073 3 18409443721679188393 543358 83 18342458127440961868 59554788 248 17702959152740230791 6443956 14 18411700946279576700 7364860 26 18342734135451656564 81228 2 17696769756783899842 8272917 22 18343864411460799044 8809292 202 18334577901998339847 9709674 26 18409728504171301231 > 421.32 9.57 3.56 0.89 8.25 0.48 0.12 -0.27 1.13 -0.94 0.86 0.43 0.3 1.55 > 899.773 > 236.2 > 2 5 10 $$$$