6440706 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 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 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 11 31 12 32 13 33 14 34 35 16 36 37 19 38 39 17 18 40 41 20 42 20 43 44 21 45 46 23 47 48 49 22 50 51 52 53 54 1 1 1 1 2 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 24 1 1 5 1 7 4 25 2 1 8 6 30 10 12 32 1 1 9 7 31 11 13 33 1 1 16 13 42 20 49 17 2 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 -3.6309 0.822 -0.925 -3.1213 -4.0433 -1.6641 -3.5143 -0.8162 -3.0938 0.1817 -2.142 0.5846 -1.2784 -0.0806 2.9665 0.179 2.5227 4.4663 0.3334 1.0659 4.8576 6.3396 -0.0094 -3.5072 -5.0634 -1.4828 -1.3306 -2.7111 -4.3273 -1.0365 -3.6444 0.729 -1.9923 0.4479 1.6714 -1.5051 -1.5033 -1.1707 0.1578 2.3968 2.7222 0.5199 2.7593 3.1013 4.7252 5.0367 1.4172 -0.1571 0.7346 4.2772 4.6184 6.9499 6.5979 6.6038 0.5962 -1.4156 -1.0224 -0.7463 -0.8966 -0.0923 -0.6342 0.9926 -1.701 2.2378 -2.3485 3.1091 -2.0941 3.039 -3.0416 0.9665 3.0874 2.1938 0.9638 -2.8072 2.1575 -0.2614 -0.2538 -1.4324 -1.2841 0.0591 0.2852 -0.4171 0.6087 1.2702 -1.9508 2.4666 -3.1124 3.9775 -1.048 -2.2457 3.9139 2.1637 -2.942 -4.079 0.9202 0.0583 3.9337 3.1017 2.2469 1.8769 0.9765 -2.9497 -3.5396 1.32 -0.2846 -1.1764 -0.2614 -1.1386 0.6334 -0.1221 -0.5043 3.6401 2.2151 -1.7394 -0.8697 -1.7201 0.0186 -2.3691 -0.7087 -1.7498 -0.3399 -0.3271 0.8855 0.6793 -0.2437 0.5344 0.5591 -0.5564 2.1321 0.9193 -1.3833 -1.7224 2.6504 -2.672 -1.1953 -2.2917 -0.7054 0.653 0.7016 -3.4039 -1.62 -2.2954 -0.9804 -0.0434 -0.2722 1.5073 1.5018 0.5994 0.4121 -1.1807 0.3213 -0.0578 -0.0093 1.4894 -1.1058 0.3802 2.2159 2.782 1.5253 -2.3129 -0.8289 -0.8137 -2.3126 -2.3068 3.9578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062470200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.5189 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18042136378963721136 11578080 2 17170101548681596013 14251740 79 18271815588194579796 14251751 93 18342171142073990732 14251757 17 17703784812936822092 14251757 5 18270975656016517940 15003188 3 15226510709301829571 19930381 70 16252204416143850487 35225 105 17097756131151392195 445580 8 18125406857496491225 57091435 65 18196063621927680985 58250162 1 17985234491926081801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 8.22 4.29 2.8 11.65 1.36 2.26 2.04 -6.57 -1.49 1.03 0.44 -2.42 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 869.696 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.3 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 92 21 26 88 8 23 3 74 49 46 85 62 9 65 14 5 68 72 90 47 64 71 24 16 75 67 95 39 41 93 42 32 4 43 57 36 61 79 17 29 66 58 11 27 77 12 52 80 44 51 78 10 33 76 35 86 31 73 59 94 50 63 34 87 2 60 28 54 89 18 82 53 38 19 84 15 6 48 55 70 69 30 37 81 56 13 22 25 83 91 45 7 40 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 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 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 15 17 18 20 21 hydrophobe 23 2 2 0 3 3 0 0 1 1