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-2.0071 2.5738 -2.4327 -0.2597 -1.2082 -0.0275 -0.976 -0.3857 -0.1455 -1.1228 1.0631 -0.8915 1.2944 0.317 -0.7266 0.327 -1.4311 -1.2482 -0.7478 -2.1514 0.6672 -3.3139 -3.0558 -3.0208 -1.6071 -1.2659 2.6557 2.8305 3.0753 1.7585 2.8368 -0.8443 -2.19 1.5268 1.1249 1.519 -1.4619 0.3218 -0.6036 2.8683 -0.7662 0.8094 -2.2941 4.1887 -2.392 3.1582 -3.1476 1.6928 0.0256 -1.6738 0.4338 -1.2623 -2.0705 1.8356 -1.6524 2.2354 0.4972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C7D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.8718 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 10190108 129 17967534575396302988 10816530 90 18343018891276920767 11115154 58 18130798884274015856 11181472 205 18262801762111048245 11456790 92 18337669716728369699 11828532 37 13901617602130193983 12013929 112 17417542336596437231 13811026 1 17846499253263597449 14117953 113 17561089094108545151 14400156 260 18412542124520310536 14537116 161 18272930522638088895 15183329 4 18060137640185837001 15320295 40 14045746997667759443 15392192 104 17676210199964278555 15439362 3 17829337126912141380 15461852 350 17917428766353475367 1577012 14 18334572448213164359 21133410 62 18115318889440525579 21792938 131 18200036132455931574 24893992 56 18131068269381505359 3986486 107 18271254914752842814 4093350 32 16877941633187236155 4144715 1 18052536870510796507 6081469 158 14764630794236788391 6086070 43 17988079010786717595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 893.53 25.73 3.99 2.57 69.21 0.55 -0.99 7.27 6.98 -4.1 -2.55 -3.65 -0.04 -3.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1948.516 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 5 25 65 45 28 69 29 42 18 74 41 8 4 13 64 19 24 54 22 62 71 3 36 7 17 51 48 76 34 67 44 14 75 9 58 49 23 46 16 78 80 11 32 56 68 31 47 57 37 21 77 55 63 6 53 72 35 50 39 79 30 26 52 61 43 2 60 15 40 59 12 10 27 66 38 70 73 33 20 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings 45 3 3 0 0 0 0 0 1 1