25320777 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 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 24 1 1 5 1 7 4 25 2 1 10 7 34 12 14 37 1 1 15 14 43 16 17 44 1 1 20 17 51 21 18 52 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 -0.8434 1.5956 3.0139 -0.2473 -1.4571 1.0944 -1.3345 1.4067 2.8086 -2.5592 3.0729 -3.5867 4.4294 -3.6405 -3.7613 -2.8644 -1.6297 0.5234 1.0662 -0.5476 0.4127 1.0659 1.982 -0.3544 -2.4006 1.8379 1.2422 -0.5159 -1.0488 0.6641 1.3048 3.5552 2.9184 -2.6093 2.9872 2.3099 -4.4376 4.5345 5.2198 4.5977 -4.5629 -2.8544 -4.6414 -3.0703 -1.2456 -1.8818 1.1883 -0.4472 2.0811 0.452 -0.5509 1.1722 1.3795 0.0402 3.956 0.6168 -0.6034 3.4457 2.8013 2.8526 1.5489 1.7168 1.136 1.2104 -0.0105 0.4901 -0.6118 -0.068 -1.5639 -2.3864 -1.9119 -2.0009 -2.6111 -2.9504 -2.9892 -1.6446 -0.4224 4.0156 2.9154 3.6478 2.4917 1.6343 0.7179 0.9187 2.1014 1.9258 0.7764 1.5858 0.3567 -0.7873 0.3073 -1.0215 0.1311 -1.4272 0.318 0.3076 -1.9976 -3.4544 -0.9613 -1.745 -1.1923 -1.5529 -2.9921 -3.4802 -3.7094 -3.7636 -2.1894 -1.2997 -0.337 -3.3008 -1.9898 0.8624 0.2503 0.6563 -0.5644 1.6533 1.4655 -1.3653 2.4414 -0.8909 2.2386 0.501 0.4935 1.0585 1.7678 -0.3283 -1.6272 1.7301 0.7944 -2.8119 -2.6974 1.774 0.7669 0.795 -0.3676 -1.2896 0.0797 1.5501 2.6761 1.6119 0.4363 -2.384 3.4709 2.3164 -1.5428 1.2287 2.3876 2.9494 0.9572 1.156 0.0244 1.0388 1.4008 2.8229 -0.0072 -0.5613 -1.4567 -1.8969 2.5083 0.864 -3.711 -2.993 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01825D4900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 18263938656880798610 12467345 10 17458909344452167212 14123250 116 17614602192120681167 14251764 3 18131064922869089886 15721738 202 15142381357995458883 17921350 177 17978515561231781820 19777482 4 16687065590077083659 20397935 3 18260275173845980916 20600515 1 18334284358163995277 20764821 26 18338812181253323643 20905425 154 17839715111521731920 3493558 16 17762343518385844002 35225 105 18117811431082104766 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 5.92 4.73 3.17 0.08 2.37 2.48 -0.95 -2.67 0.94 -0.97 -3.1 -1.59 1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.04 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 56 52 29 28 23 79 5 46 64 73 10 11 76 14 13 77 59 80 27 78 18 67 51 34 38 3 53 49 42 32 24 68 69 31 66 43 61 55 33 63 30 70 19 7 71 12 26 60 65 47 17 4 50 58 35 6 44 74 21 1 8 41 75 72 39 40 16 54 81 48 25 20 57 45 37 36 22 62 9 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.9 20 -0.29 21 -0.29 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 6 0.09 7 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe 23 2 2 0 3 3 0 0 1 1