4790 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 16 16 16 15 8 8 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 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 1 1 1 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 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 -0.469 -3.3468 2.9883 1.4559 1.6202 1.3051 1.7856 2.3386 -1.6363 -4.1878 1.9124 1.9255 -5.6918 0.9215 2.6874 2.5109 3.2631 -1.4969 -1.4236 -3.9232 -3.8557 2.0415 1.0221 2.7673 2.7011 0.9935 1.7378 -5.9951 -6.0625 -6.1897 -0.443 -0.2662 -0.1348 -0.0333 -0.9591 1.4373 -2.362 1.9582 0.0078 0.2775 -2.9627 3.3238 0.1564 -2.7898 -2.582 1.283 2.0453 1.0633 -0.5996 1.3194 -0.3378 -4.0472 -2.7424 -2.5309 3.755 3.2571 4.0046 -0.8798 0.7794 0.4882 1.6247 0.8485 2.0388 0.8185 -0.5178 0.1186 -0.3988 -0.7007 0.3159 -0.6572 -1.7826 -1.2071 -0.5008 0.1179 0.1794 -1.5442 -0.1232 0.0676 -0.5679 -0.8632 -1.4992 -1.7279 -2.381 -2.3135 -1.8461 -1.7782 -0.3703 -0.3165 0.3203 -1.418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000012B600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.6715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 70 18191852630365079928 12616999 72 18270963548250086251 12617007 42 18265059045822348191 14004458 79 17613439939573500630 14344429 50 17603860092123397520 14817 1 17105341322959223754 14863182 85 17918270956856042622 17539 30 17473274171495007646 18186145 218 17895203186215654041 20233049 118 16878496830814170872 20645477 70 18409169918010089171 20671657 53 18195812856088981847 21524375 3 17684944878584320248 23526113 38 18116451248909316258 23532345 88 18272376321801983839 3060560 45 18339931510266450716 3248919 1 18413111667126952099 4175511 335 17918269852864376696 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.19 8.09 3.04 1.83 16.64 0.83 -0.34 0.91 0.98 -4.56 2.73 -1.51 -0.61 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 437.317 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 191.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 92 94 77 50 21 84 29 36 20 81 10 6 95 54 32 25 3 37 14 62 65 59 61 69 2 88 34 30 79 93 15 57 24 58 90 89 82 76 9 70 4 16 5 72 52 55 71 86 40 53 73 56 64 11 38 42 66 17 80 39 74 75 51 43 19 49 23 87 22 47 33 35 31 63 27 60 91 83 45 68 46 7 13 41 28 18 67 96 78 48 8 85 44 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.48 10 0.23 2 -0.46 3 -0.68 4 1.47 5 -0.55 6 -0.55 7 0.28 8 0.28 9 0.46 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 13 hydrophobe 13 0 0 0 0 0 0 0 1 1