1806251 -OEChem-05082416383D 48 50 0 0 0 0 0 0 0999 V2000 2.4633 -1.7080 -0.1225 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 2.5581 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 3.1128 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -2.3259 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -0.0575 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 0.2071 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 1.0602 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 -1.1966 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 0.2935 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -1.9673 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -1.0855 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 0.8397 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 0.3267 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.1376 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 -0.0519 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5857 0.3232 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 -0.6687 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 1.7457 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 2.2420 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 -1.2965 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 0.8380 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 -0.7529 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -1.1306 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -1.6511 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 0.4833 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 0.1146 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 0.7122 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 1.9572 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 1.3889 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 -1.1041 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -1.7648 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -2.8525 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -2.3145 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0181 1.0142 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 -0.6702 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6380 0.6289 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8435 -1.6881 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9506 -0.3752 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5521 -0.7028 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 1.8334 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 2.5352 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4400 1.9511 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 0.8877 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -2.0081 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 1.8132 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 -2.6214 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 1.1887 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 3.5153 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 48 1 0 0 0 0 3 19 2 0 0 0 0 4 23 2 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 1806251 > 0.8 > 1 7 15 14 10 2 6 12 9 3 8 11 5 4 13 > 26 1 -0.08 10 0.18 11 -0.14 12 -0.09 13 0.14 14 0.1 15 -0.14 19 0.81 2 -0.65 20 -0.15 21 -0.15 22 0.09 23 0.54 24 -0.15 25 -0.15 3 -0.57 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.49 7 0.18 9 -0.18 > 5.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 3 19 anion 4 13 16 17 18 hydrophobe 5 1 9 11 12 14 rings 6 15 20 21 22 24 25 rings 6 6 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 001B8FAB00000001 > 73.5554 > 45.785 > 10 15 17894915143579767792 10411042 1 18195809554150778670 10688039 33 18113618941827568036 10763959 59 18186796981063639485 11045977 3 18186523232864637971 11089746 13 18411979174371547447 11315181 36 18060419123731532371 11405975 8 18410294752453897283 11545043 162 17676778664169982891 11578080 2 16986288725260282258 11646440 116 18343866606273477088 11719270 70 18272084964354354366 12166972 35 18131631196668211081 12236239 1 17703790314758201687 12403259 415 18113607985191643277 12516196 113 18272930514343579160 12838862 33 18339907282730375944 13167372 99 18202006491040175433 13402501 40 18334574624800909316 13533116 47 17703792466727195326 14170010 4 18412542124414730488 14251764 18 18409167709911615334 14294032 229 16342041787908012409 14341114 176 18335424560279661277 14464042 87 17989212520790241768 14849402 71 18340492260880754696 14933364 13 18334860510788166967 15142383 8 18113614569486972142 15183329 4 18411419492450271698 15196674 1 18338234989415143589 15419008 47 17676199165976985637 15483637 11 18122343475999360301 15849732 13 17704069590843526150 16087824 20 18338518538972471228 17844677 252 18411705374849677693 18335252 114 18341040836015914669 18608769 82 17604158107415226539 18681886 176 18272642463513774563 20281389 69 18335138691799300713 21033648 29 18270952557370767218 21033650 10 14835309638820950011 21267235 1 18338520742812426798 21279426 13 18192428576451682972 21315763 129 18411699885781084405 21344244 181 13334733476220460816 21792934 111 18340756067305469456 21792961 116 18187362070417033094 221357 26 18409726249102480812 22224240 67 8502365612641994318 23559900 14 18337105760913876105 24771293 8 18057305379953615920 2838139 119 18413385441454225317 3004659 81 18333729126313939856 3178227 256 18334868198848381019 335352 9 18411138052424273214 3411729 13 18265889349955650008 350125 39 18409167701221674949 3545911 37 18408885139733958007 4073 2 17968382354838720490 4325135 7 18201715168294175415 4340502 62 16443066080346957210 5104073 3 18336827614415696035 58260988 393 14996272614327002924 59755656 215 18261393312710470710 59755656 520 18186515523446372795 6328613 192 18187654638751009052 9995097 60 18410574006652680907 9996256 80 18411697703837763575 > 495.75 19.03 2.4 0.81 9.66 1.05 -0.11 0.4 -0.48 -1.98 -0.11 0.88 0.06 0.47 > 1055.283 > 279.7 > 2 5 10 $$$$