42628318 -OEChem-04252411283D 49 50 0 1 0 0 0 0 0999 V2000 2.6656 2.0429 -0.4271 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 1.8198 0.6249 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 1.3823 1.6386 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -1.0355 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -2.0012 -1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.6140 0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -0.4050 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 -1.1214 -0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 -0.4716 0.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9978 -0.9103 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 1.0308 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -1.1192 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -2.4230 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 1.4971 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 1.9360 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 2.8687 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 3.3076 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -0.9478 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 3.7740 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -0.1817 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -2.2712 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 -1.7058 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 -0.0593 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -0.7389 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 1.2379 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -2.8286 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 -2.0624 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 -0.5156 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -0.5058 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 -2.8997 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -2.6501 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -2.8812 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.8064 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 1.6186 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 0.1104 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 0.5927 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 3.2318 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 4.0130 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 4.8419 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -2.8916 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -2.5176 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5408 -2.1445 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 -0.9683 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 0.3589 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 0.7592 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6196 -0.4546 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 -0.1622 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -3.8594 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -2.4967 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 42628318 > 1 > 1 82 78 49 64 10 70 91 30 66 85 29 73 76 23 59 32 86 39 28 69 14 90 46 80 88 74 83 43 27 84 50 52 11 34 18 55 19 89 72 61 48 75 87 67 41 13 68 2 16 71 47 25 42 65 62 8 79 17 45 6 38 36 40 56 77 60 44 12 53 22 31 63 5 4 58 21 51 24 35 3 7 57 20 81 33 15 26 54 37 9 > 36 1 -0.34 11 -0.14 12 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 0.27 23 0.27 24 -0.15 25 1.16 26 -0.15 27 -0.15 3 -0.34 33 0.15 34 0.15 35 0.37 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.26 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.42 7 -0.52 8 -0.55 9 0.48 > 9 > 5 1 13 hydrophobe 1 5 acceptor 1 6 donor 6 11 14 15 16 17 19 rings 6 18 20 21 24 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 028A74DE00000001 > 74.5711 > 25.372 > 10165383 225 18057606675893336704 10366900 7 18336560356234564326 10906281 52 18116443711257477532 11045515 52 18335422383153092693 11578080 2 16843571990693061688 12107698 1 18339073796755159158 12403259 226 18339642226954572062 12422481 6 18268452165240730321 12788726 201 18261672588647705635 13004483 165 18341889684609354511 13140716 1 18195240242749359842 13690498 29 18198640847525177438 140371 6 18262248840199647525 14790565 3 17691405630252554340 14955137 171 18339089301977306155 15081414 286 18337958995033246833 15840311 113 18341908368344950377 17492 89 18269274573662464118 1813 80 18187366575378667157 18785283 64 17610634385711358289 19930381 70 18127963316399323808 20600515 1 17459184251870059404 21285901 2 18334570269941532517 21524375 3 17831027822921876845 221357 26 18341615867733542534 23557571 272 18333728013753581052 23558518 356 18191315887611275081 23559900 14 18335142020388606946 283562 15 18188494562597482715 3380486 145 18192445283764155875 350125 39 18341898455006192100 469060 322 17095810910730656941 5283173 99 18188483580561318341 59755656 215 18341895216890942862 59755656 520 17832147117422375693 70251023 43 18411707547285991451 7399639 24 18270950328430381072 81228 2 18188221926288849153 9709674 26 18409452483792468026 9981440 41 17912889981916295952 > 507.14 10.01 3.94 1.39 0.5 2.77 -0.31 -5.89 1.17 0.81 0.12 0.47 -0.04 1.61 > 1068.009 > 286.5 > 2 5 10 $$$$