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2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 11 12 15 44 1 1 11 1 10 14 45 1 1 13 7 24 25 48 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 0.283 3.6639 6.6056 -2.0869 -3.191 -6.7985 3.0675 0.4661 -0.9377 2.4057 1.1045 2.1302 4.3875 0.2463 3.3392 1.4928 2.8155 1.0107 -0.3384 0.3622 1.8097 -0.6522 1.5252 5.4629 4.6547 0.5619 -1.3229 2.8963 -1.9031 2.3483 -0.8583 -2.1681 -2.5787 -2.8633 3.7017 3.4286 -3.2744 -3.8368 -3.8965 -5.021 -5.0808 -5.643 -7.3181 2.9239 1.3758 1.1142 2.1848 4.4006 -0.05 0.7961 3.4382 4.3449 2.974 -0.5633 0.3544 5.1156 5.7832 4.8074 5.5612 3.8278 -0.2972 1.4768 0.5557 -1.1178 3.1255 -2.1303 2.1519 -0.0682 -1.801 -0.6191 -3.3392 -3.8451 4.5395 4.0527 7.2617 -3.3527 -3.4619 -5.3999 -5.5604 -6.6325 -7.5915 -8.239 -1.3659 2.3295 -0.7253 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3.0756 3.9018 4.0884 3.2446 3.163 2.8412 -2.7832 -1.8239 1.9381 -4.0449 -1.3916 -1.1239 0.1064 -2.1715 0.1606 -3.6717 -4.7818 0.7928 -1.4685 2.8345 -1.4976 2.8317 -1.116 -1.1982 -0.4049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396775A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.9076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 12 17821728291181977445 11513181 2 18128235823331814038 11578080 2 16486987248806945774 12156800 1 18339938073430029662 12422481 6 18335692862470310880 12633046 712 16806731888054553355 12633257 1 18342733070014892057 13165054 342 18191587673706593260 13751561 76 18060424577374699430 15328829 1 17749680662069342548 20764821 26 18335411405264300015 22223350 30 18268728232231700695 3052486 1 18192724550932049006 392239 28 18127953253005963402 513532 50 17703796911543216479 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 834.76 11.59 4.64 3.37 11.41 4.39 -1.74 -2.32 4.33 1.77 -0.21 -5.5 -1.44 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1802.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 22 19 50 43 23 14 24 20 58 7 32 16 36 31 13 57 53 12 47 44 39 40 29 18 25 37 28 38 2 41 48 33 26 6 11 30 54 27 51 52 21 3 42 15 55 4 56 59 8 49 35 5 9 10 34 45 17 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 -0.24 17 0.71 18 -0.05 2 -0.57 20 0.42 21 0.05 22 -0.15 23 -0.14 24 0.28 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.3 32 0.78 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 42 0.08 43 0.28 5 -0.57 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 0.05 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 cation 5 8 16 18 19 22 rings 6 19 22 27 29 33 34 rings 6 21 23 28 30 35 36 rings 6 37 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1