5281329 -OEChem-04242419153D 73 76 0 1 0 0 0 0 0999 V2000 8.2363 0.0214 0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 0.3849 -0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3714 -0.8316 0.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8171 0.0522 0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5147 -2.0102 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 1.6280 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -1.4680 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -0.8033 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 0.3800 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 1.7113 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 0.4540 -0.3344 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9691 0.8547 -0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3934 0.4877 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 -2.1374 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -0.9187 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 1.3811 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 -2.0631 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 1.0159 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1937 -0.9443 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 1.3854 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 2.3499 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 -0.0240 0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2834 0.3854 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 -0.1270 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5928 -0.6101 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7952 0.1878 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7045 -2.1159 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6824 1.6911 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1336 -0.3173 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 -0.8078 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 0.1968 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.8833 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 -2.3222 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 1.5989 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 2.5626 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -1.6953 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -1.9522 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.3278 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.2606 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 0.7181 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -0.3242 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 1.4289 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 0.4527 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -2.6990 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -2.7109 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 1.0791 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 2.4181 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 -3.0103 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 0.4152 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 2.0474 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 1.0323 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 -1.9578 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 -0.6546 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 1.8644 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 2.0055 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 2.5490 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 2.8861 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 2.8045 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 -0.4284 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 0.4731 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -0.2155 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 0.3917 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5806 -0.4698 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8196 0.0548 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5390 -2.5569 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 -2.6417 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8534 -2.3244 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5578 2.2259 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6126 1.8879 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 2.1263 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1408 -0.2918 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9634 0.3022 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3408 -1.3419 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 62 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > 5281329 > 0.8 > 1 16 9 13 11 15 8 12 10 4 5 14 6 2 3 7 > 19 1 -0.68 10 0.14 11 0.28 12 0.14 14 0.28 15 -0.28 17 -0.29 19 0.14 22 0.28 23 -0.29 24 -0.29 25 0.14 3 0.14 48 0.15 60 0.15 61 0.15 62 0.4 8 -0.28 9 -0.28 > 6 > 9 1 1 acceptor 1 1 donor 1 21 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 2 3 4 5 7 rings 6 11 15 16 19 20 22 rings 6 2 3 6 8 9 10 rings 6 8 9 11 14 15 17 rings > 29 > 7 > 0 > 1 > 0 > 0 > 1 > 1 > 0050963100000001 > 71.5301 > 45.775 > 10 15 18261107509292760944 10050765 1 18122907521627182825 10299344 5 17917711301754181223 10411042 1 17979919311986604126 11135926 11 18334569136840767391 11578080 2 16700312347402588658 11719270 70 18410009927155152522 11963148 33 18409161138739318403 12236239 1 17775288244133876905 12516196 113 18342176665628526681 12838862 33 18339344323717450256 13073987 5 18271244919804937520 13811026 1 18334577958555549427 13885169 127 18411418389546172273 14170010 4 18335140903707523125 14251764 18 17846501430458686225 14251764 46 18411136939547675866 14856354 85 15697997462250154277 15183329 4 18411422791618157737 15840311 113 17895197740883250060 15849732 13 18272932730430581757 16087824 20 18339079295110038869 18608769 82 18410570695866125777 18681886 176 18341324570366657379 19841028 212 18188206494851852170 20771845 171 16950854614225885198 21267235 1 18342181038137303550 21792934 111 18340757153204117192 22149856 69 18271258148715458507 22224240 67 18333730221361606971 23522609 53 18124628394891239313 23559900 14 18339918341675382833 23569917 315 18334864909199786258 3178227 256 18339654416594101995 335352 9 18410578396895208718 34797466 226 17203613692159253068 350125 39 18411698773342518977 3545911 37 18410855460782315546 3633792 109 18272092651965252691 4073 2 18113624525543489755 4325135 7 18410573985483923095 4340502 62 18410572894683633686 5104073 3 18264213512780195880 59755656 215 18335985294626154319 59755656 520 16950560025991217171 > 590.94 23.16 2.13 0.92 26.31 0.27 -0.3 0.07 1.54 0.2 0.1 -0.64 -0.2 0.28 > 1236.13 > 335.5 > 2 5 10 $$$$