5281329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 62 3 4 6 13 5 8 30 7 12 31 7 32 33 10 34 35 36 37 9 14 10 11 38 39 15 16 18 21 23 40 41 42 43 17 44 45 17 19 20 46 47 48 49 50 51 22 52 53 22 54 55 56 57 58 59 24 60 25 61 26 27 63 28 29 64 65 66 67 68 69 70 71 72 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 13 1 1 3 2 5 8 30 1 1 4 2 12 7 31 2 1 11 9 16 15 18 2 1 12 4 23 21 40 2 1 22 1 20 19 59 2 1 25 24 26 27 63 1 1 23 12 60 24 61 25 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8.2363 -0.4037 0.3714 -1.8171 -0.5147 0.2466 -1.9503 1.8422 2.4911 1.7421 4.0031 -2.9691 -0.3934 2.5264 4.6879 4.7304 4.0066 4.139 6.1937 6.2556 -2.7844 6.833 -4.2834 -5.2809 -6.5928 -7.7952 -6.7045 -7.6824 -9.1336 0.3369 -1.8162 -0.358 -0.3231 0.1563 -0.2164 -2.5126 -2.4689 2.2255 1.8208 -3.0078 -0.9525 -0.8386 0.6176 2.1172 2.316 4.4699 4.3918 4.5395 3.566 3.7764 5.176 6.5937 6.4996 6.5581 6.6917 -2.4459 -3.7327 -2.0927 6.6816 -4.4098 -5.1565 8.3801 -6.5806 -7.8196 -7.539 -5.7976 -6.8534 -8.5578 -7.6126 -6.8028 -9.1408 -9.9634 -9.3408 0.0214 0.3849 -0.8316 0.0522 -2.0102 1.628 -1.468 -0.8033 0.38 1.7113 0.454 0.8547 0.4877 -2.1374 -0.9187 1.3811 -2.0631 1.0159 -0.9443 1.3854 2.3499 -0.024 0.3854 -0.127 -0.6101 0.1878 -2.1159 1.6911 -0.3173 -0.8078 0.1968 -2.8833 -2.3222 1.5989 2.5626 -1.6953 -1.9522 2.3278 2.2606 0.7181 -0.3242 1.4289 0.4527 -2.699 -2.7109 1.0791 2.4181 -3.0103 0.4152 2.0474 1.0323 -1.9578 -0.6546 1.8644 2.0055 2.549 2.8861 2.8045 -0.4284 0.4731 -0.2155 0.3917 -0.4698 0.0548 -2.5569 -2.6417 -2.3244 2.2259 1.8879 2.1263 -0.2918 0.3022 -1.3419 0.4011 -0.0857 0.4687 0.4455 0.058 0.524 0.1945 0.1367 0.0057 0.1563 -0.3344 -0.1418 -1.6336 0.0381 -0.287 0.682 -0.1226 -1.7691 -0.3962 0.5555 0.128 0.6385 0.4337 -0.3037 0.275 -0.3051 0.0086 -0.0242 0.2537 1.5714 1.5379 0.7001 -0.975 1.6182 0.2051 -0.7184 1.0298 0.9213 -0.789 -1.2299 -2.1096 -1.9718 -2.0504 -0.8093 0.9491 1.7062 0.5676 -0.0954 -2.4864 -1.837 -2.1197 -0.2623 -1.4091 -0.3841 1.3485 1.1502 -0.0054 -0.5846 1.6463 1.5105 -1.3807 -0.4865 1.3647 -1.3953 0.5625 0.3301 -1.0568 -0.4088 1.0511 -0.5088 1.3485 -0.104 -0.0692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050963100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.775 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.94 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1236.13 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 9 13 11 15 8 12 10 4 5 14 6 2 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 7 0 1 1 0 0 1 1