20479905 -OEChem-05052410203D 37 38 0 0 0 0 0 0 0999 V2000 0.5421 -2.8126 -0.0819 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -3.0152 1.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -3.6862 -0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -2.8809 -0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 1.2580 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -0.0447 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 0.2970 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -1.1552 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 0.4781 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 1.4117 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 2.3685 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 -0.9841 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -0.1989 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 0.9157 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 0.5620 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 2.1968 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 3.7738 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5069 0.7354 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 0.7808 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 1.3856 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 -0.3478 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 2.3985 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -1.8315 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 -1.1630 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 -0.3595 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 1.3830 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 3.0610 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 3.9539 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 3.9711 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 4.5102 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 0.4748 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 1.6470 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 -0.0589 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8480 1.7154 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 -0.0409 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 0.8352 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -3.8421 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 37 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 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 M END > 20479905 > 0.6 > 1 9 6 7 3 10 2 8 4 5 > 20 1 1.49 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.14 16 -0.15 17 0.14 18 0.14 2 -0.68 22 0.15 23 0.15 24 0.15 27 0.15 3 -0.65 37 0.5 4 -0.65 7 -0.14 8 -0.01 9 0.14 > 3 > 7 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 11 13 14 16 rings 6 5 6 7 8 10 12 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01387FA100000001 > 46.8068 > 35.604 > 10382601 240 18269005188886180049 10411042 1 17835242242702388375 10493431 412 18341047522747250881 10693767 8 18059278869052814887 10906281 52 18270694181061126396 10967382 1 18411133623943634676 1100329 8 18339077223922881088 12553582 1 17979349764461931719 12592029 89 18408041797124970641 12644460 14 18337675205037249163 12788726 201 17256232173551550331 13140716 1 18265612267880884105 13583140 156 16662023980889717277 14022347 108 18335428963233179864 14022349 108 18337948978694661746 14790565 3 18410304622104997460 15309172 13 18409447020340957281 15420108 30 18200582623497977399 15442244 35 18049999193178280076 15906896 17 17841149171248072583 16945 1 18411128143312378357 193761 8 17762894373262414724 19591789 44 18410292488900357694 19784866 9 18342741806273959433 20028762 73 18056761146908891303 20157964 124 18339641141219753533 20645477 70 18264757784659201311 20739085 24 18265065638623982377 20905425 154 17981325595351339300 21041028 32 18050002190938715745 21054139 6 18200017578069975711 21197605 99 18048330117912625627 21421861 104 18046067047260132705 21501502 16 17831857220083304060 21524375 3 18336822116920808031 21731228 192 18265336290477805305 22182313 1 18192423069976912677 2334 1 17977660136705749637 23402539 116 18272640286260657100 23419403 2 16524762001597552072 23558518 356 17904195185016761518 23559900 14 18270960263344422992 23598291 2 17916572138856427903 238 59 17685443859336624701 2748010 2 17978215072181611972 3091708 16 9188468603183128259 335352 9 18411418445016659676 33824 294 18409451358547862307 352729 6 18124034786985492015 42630746 31 18342177739607604063 43471831 8 18264482893593152440 465052 167 17822014224318820129 474 4 18413110584842964561 484985 159 13851185954169265234 5104073 3 18193546990378715816 58807428 26 18337940277296336778 589210 1 17762331414755878100 59554788 170 18198628722399548406 7364860 26 18340770321458061591 7832392 63 18195241346355345336 81228 2 17397251111224470153 8272917 22 18341056216441293021 9999458 23 18335706065474306093 > 377.25 6.85 4.12 0.83 7.51 2.28 0.11 -3.54 1.67 -1.96 -0.08 0.14 0.3 -0.13 > 792.538 > 215.3 > 2 5 10 $$$$