2157269 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 17 16 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 13 13 14 14 16 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 17 15 19 15 10 11 26 9 17 29 17 18 32 9 10 12 11 13 15 14 27 16 28 16 30 31 20 21 22 33 34 23 35 24 36 37 38 39 25 40 25 41 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 7.3586 1.0889 -4.8527 -3.4098 -2.9918 -0.7017 1.5023 -0.8644 -1.3771 -1.8976 -2.6869 0.383 -1.7449 0.5504 -3.6244 -0.4986 0.6607 2.9079 -5.8758 3.4378 3.7168 -6.654 4.821 5.1001 5.6522 -3.8892 1.1768 -2.5616 -1.309 1.4955 -0.3499 1.0426 -5.4628 -6.5371 2.8001 3.3346 -6.0077 -7.0617 -7.4791 5.2373 5.7368 0.4441 3.154 0.5866 2.2705 -1.3258 1.2302 0.5499 -1.2586 0.0677 -2.1135 -0.0061 -1.8158 -3.503 -3.204 1.0542 -4.0328 1.556 0.5249 1.5591 -0.1742 1.2 1.7857 -0.1993 1.175 0.4754 -1.6749 -1.2829 -4.1493 2.0337 -3.6441 -5.1093 -0.0675 2.494 1.1475 -0.7031 1.6935 2.1892 0.8417 2.484 -0.7488 1.6919 -0.6398 0.8794 -0.7317 -0.1468 -0.3028 0.615 0.1166 0.3659 0.3117 -0.0244 -0.1026 0.7103 -0.0875 0.6517 -0.3105 0.2588 0.5551 -0.0652 -0.9743 -1.1354 0.8321 0.3044 -1.3139 0.6535 -0.4196 -0.6105 1.2164 -0.3909 0.76 0.9593 0.2307 -0.5454 -1.3683 -1.7437 -1.8381 1.7183 1.0905 0.6811 0.1383 -2.1544 1.3671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0020EAD50000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.2854 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.801 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334295340795888757 10366900 7 17703799119947599880 10411042 1 17688311609106768795 105312 117 18113889451594061879 10693767 8 17916011379088817199 107951 10 18410576192907787623 10835480 77 18200590419228130008 10906281 52 17987539102879626336 11045977 3 18201999980370933840 11315181 36 17561089141970460824 11796584 16 18410014356379322738 12236239 1 17530963610027662264 12293681 160 18130786729020112137 12788726 201 18201158746248127408 12954195 1 18270958059562015799 13257819 101 16878490242877742687 13402501 40 18272371988412214156 140371 6 18201732772964779520 14251757 5 18336836393787693236 14790565 3 18267868285389585281 14931854 50 18270962336605572884 15927050 60 18411696582735858839 167882 2 18118963594508636619 18222031 100 9439396939234635529 18608769 82 18336834186322313227 20554085 129 18200572736071539786 21279426 13 18412830157426947622 21307412 95 18130243596531325134 22122407 14 15719403797579930709 22440779 20 16666028535614101850 23558518 356 17828759878405072017 23559900 14 18271806874085692424 249057 3 18260834813182029436 283562 15 18199754639281317993 293599 30 18408884023264033093 3178227 256 18337687355864103465 3298306 158 18411134723429129183 335352 9 18411980277809189388 340366 18 18115029709202665180 3411729 13 18042120952084304707 350125 39 18337111289016963875 3759504 43 18040719190401611155 4015057 19 17418089974870466448 4058900 60 18115590319020694041 484989 97 18265892652642835135 5265222 85 18262528120917373820 5283173 99 18338799017901475248 5385378 56 18264493888756838163 559249 180 18334011714256879386 59755656 215 18341613685304340357 59755656 520 18334851719164478198 6669772 16 18342461387369067670 7226269 152 18341898493719199464 7399639 24 16975325665864597656 9709674 26 17981885547349022386 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.53 13.9 3.91 0.98 5.64 3.71 0.1 -9.86 4.51 -3.23 -0.96 0.54 -0.16 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1049.885 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 13 23 4 24 44 20 17 32 33 3 46 29 42 25 39 7 19 45 9 12 16 41 21 38 36 43 31 14 18 30 40 35 1 22 15 27 6 10 28 34 37 11 2 8 5 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.18 10 -0.15 11 -0.24 12 -0.15 13 -0.15 14 -0.15 15 0.81 16 -0.15 17 0.5 18 0.12 19 0.28 2 -0.38 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.27 27 0.15 28 0.15 29 0.37 3 -0.43 30 0.15 31 0.15 32 0.37 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 5 0.03 6 -0.49 7 -0.55 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 5 5 8 9 10 11 rings 6 18 20 21 23 24 25 rings 6 8 10 12 13 14 16 rings 25 0 0 0 0 0 0 0 1 10