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1 1 1 1 1 1 2 2 1 2 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 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 -1.5517 -2.893 -4.7589 4.9468 1.9861 5.2499 -0.8837 0.9054 4.408 -6.3296 -6.3846 -7.0963 -7.8221 -8.5326 -8.5835 -4.882 -4.2383 -2.803 -2.2588 -0.4049 -3.0517 -3.3468 -3.529 3.324 2.0368 5.4486 -4.3012 -4.1194 5.0043 -4.5965 3.6621 4.4538 6.7362 5.8866 5.3809 7.1775 4.9307 -5.4217 7.5936 -1.6244 4.4305 5.3363 6.8076 8.1174 -4.4095 -6.8257 -5.8318 -5.9079 -7.1102 -6.5832 -7.8211 -8.3386 -9.029 -9.0902 -9.6266 -8.1526 -4.3029 -4.8555 -4.8019 -4.2739 1.0455 -3.2672 -4.3455 3.0266 3.4658 5.1408 7.0744 5.5632 8.5998 -5.5646 -6.4136 -4.9335 4.5646 3.3856 4.5748 5.6562 5.9811 4.3228 7.2709 7.4275 6.8841 -0.854 -1.6942 -1.338 8.8052 7.5756 8.7028 -3.3267 -4.8369 -4.8572 -2.2508 1.6217 3.4649 2.7182 0.6768 1.5285 0.2348 -1.379 -0.8064 -2.2458 -3.7003 -2.0815 -4.2031 -2.5868 -4.0299 -1.7836 -1.515 -1.0782 0.1812 -0.9883 1.3779 2.0636 1.8531 -1.2585 -0.5478 -1.7016 3.0141 3.2242 -2.7571 3.6996 -2.4639 0.4345 -1.6582 -3.8223 3.9123 -3.7924 1.5922 4.9436 -2.7261 2.1083 4.2001 5.0448 3.6986 -4.9184 2.7026 -1.6112 -4.348 -3.804 -1.0261 -2.6308 -5.2604 -3.6553 -2.5119 -1.9447 -4.3367 -4.6906 -2.5248 -0.8601 -0.7401 -2.4063 -2.3847 1.2813 3.7517 -3.0769 0.64 0.2995 -0.8314 -4.6535 -2.71 5.3628 4.7327 5.71 5.2275 4.087 3.5604 5.9985 4.819 5.1677 4.6593 3.2207 3.0872 1.9522 3.1731 1.5623 -5.0751 -5.8586 -4.7049 2.693 1.6945 3.2043 0.681 2.9198 -1.9326 -1.2342 0.1637 0.719 0.4386 0.4106 -0.5537 -0.354 0.1324 -1.6732 0.2452 -1.5572 -1.0652 -0.5101 0.8489 0.6977 0.5568 0.4911 0.5336 1.7121 -0.6881 0.15 0.2523 -0.4493 -0.7309 1.6691 0.3499 0.4476 0.7205 -1.2997 -0.9958 0.6188 -0.5753 0.0789 -0.4603 0.42 -0.7159 3.3514 0.5861 -1.5989 -0.0717 0.3571 -3.0861 0.3936 -0.5601 1.1126 -1.9707 -2.4731 0.5332 1.043 -2.5313 -0.8643 -0.9292 -1.8275 -1.0757 -1.102 1.3827 1.4851 0.4571 -1.573 2.5927 1.3458 -1.7195 -2.1413 -1.6109 1.2397 -1.129 1.4218 0.0068 -0.1911 0.945 0.2741 1.4603 -1.1667 -2.4561 -1.9981 0.1832 -0.8393 0.831 2.5907 3.5952 4.2544 -0.4809 0.5059 1.2569 -3.252 -3.0494 -3.9505 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A79E6500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.99 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410294709356498608 11297750 10 18201709692189540473 12758862 56 18043818576969638554 13617811 41 18122060064202947777 14118638 360 18340774835758859652 14340393 91 18410005534131284291 15064981 194 18201168641895345609 15276724 80 18339644542221604095 15347591 1 18411699872194523376 16628084 112 18342174518409285591 21049683 271 18126005116840153131 22311459 1 18122064470707316712 23522609 53 17843152356921903897 23576562 1 18409173178032471364 3552219 110 18057902406071542835 4144715 1 18188503457870002218 6086070 43 18263639576933472402 9555976 147 17845386465438463409 9962374 69 18411414042945005194 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 885.64 26.67 8.33 1.91 1.8 3.6 0.32 -23.52 -9.26 2.05 -0.9 -2.83 1.94 -3.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1885.341 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 501.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 10 18 26 15 24 3 25 13 12 23 5 20 21 7 9 22 6 16 17 8 11 14 19 4 1 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 17 0.18 18 -0.14 19 0.17 2 -0.36 20 0.44 21 0.05 22 0.08 23 -0.15 24 -0.24 25 0.71 26 -0.15 27 0.08 28 -0.15 3 -0.36 30 -0.14 31 -0.15 32 0.32 33 -0.15 34 -0.15 35 0.28 36 -0.14 37 0.66 38 0.14 39 -0.15 4 -0.43 40 0.28 44 0.14 45 0.28 5 -0.57 6 -0.57 61 0.37 62 0.15 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 -0.49 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 4 35 41 42 43 hydrophobe 5 1 7 18 19 20 rings 5 9 24 26 29 31 rings 6 10 11 12 13 14 15 rings 6 21 22 23 27 28 30 rings 6 26 29 33 34 36 39 rings 45 0 0 0 0 0 0 0 1 3