5280581 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 18 19 19 20 20 20 21 21 22 16 56 16 4 5 23 24 6 25 26 7 27 28 8 29 30 13 31 32 16 33 34 10 11 35 36 12 37 38 15 39 40 17 41 42 14 43 18 45 19 44 46 47 48 21 49 50 20 51 22 52 53 22 54 55 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 13 7 43 14 18 45 1 1 15 11 44 19 20 51 1 1 21 18 54 22 20 55 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 -6.5426 -5.6892 -0.8584 -1.9543 0.4405 -3.2165 1.5631 -4.3188 0.2335 0.8458 0.7577 0.2825 2.872 3.9239 0.4446 -5.5655 0.8304 3.9648 1.3788 2.8523 4.1255 3.6299 -1.226 -0.641 -2.1957 -1.5863 0.7841 0.2361 -2.9631 -3.5876 1.2155 1.7174 -3.9637 -4.5843 -0.8586 0.4497 1.9336 0.6682 0.279 1.8276 0.503 -0.8094 2.9535 -0.6026 4.8061 1.9183 0.3961 0.5906 4.8413 3.0932 1.0377 3.176 3.0813 4.7079 3.7967 -7.3608 0.6405 -0.3195 1.565 1.8038 2.3214 1.0014 2.0243 1.1906 -3.5152 -2.7483 -3.0415 -3.1741 2.7349 2.2876 -1.5983 0.4162 -2.3644 0.9577 -0.6614 -0.9457 1.1367 0.2884 1.8602 0.4911 2.8725 1.5138 2.0643 3.3994 -0.0642 1.2999 2.3087 0.9414 0.8557 2.2519 -3.4097 -4.5846 -2.8904 -1.6736 -3.6409 -3.2639 -4.235 -3.0742 3.7227 -1.3072 2.9199 -2.4651 -2.7116 -1.3027 0.4172 0.3493 0.3543 -1.3651 -1.6983 1.9834 0.4953 0.1414 1.3325 -0.5483 -0.9903 0.0509 -0.6932 -0.2823 -1.6949 0.7556 0.1157 -1.0627 1.4772 -2.4208 -1.4674 -0.7648 1.7452 0.4203 -3.5861 -0.0676 1.967 1.9736 1.4135 2.327 -1.9808 -1.0413 0.0933 1.0424 0.3158 -0.6877 -0.3536 -1.2709 -2.6974 -1.7593 1.7366 0.8182 0.0895 0.0045 -1.0612 -0.9427 2.2614 1.5382 -2.5883 -2.4081 -1.9172 1.7635 -0.6942 -3.653 -4.5287 -3.4699 -0.4459 -0.3108 2.1535 1.0151 2.7387 1.7703 3.3809 1.1233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050934500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.8369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 23 17771351061058334748 11112662 9 18336835272379034852 11118852 30 18411413999408834457 12156800 1 16810152446715859030 12788726 201 17692247856079614886 15003188 3 16253042669680939412 20771845 140 18202847669254385387 21197605 99 17677909013725994723 21304303 282 14714864922115167708 27425 322 17130685331798389625 2803657 2 17463648248379388440 445580 8 18338505417572308935 6287921 2 18197777700468214787 6438718 38 18195523925285908882 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.01 10.05 4.43 2.92 19.59 3.4 -1.48 -7.19 4.81 -2.45 -2.53 -2.32 2.29 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 823.131 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 273.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 97 119 79 56 77 88 54 78 41 23 58 143 96 10 126 53 51 69 32 125 70 110 7 44 81 131 101 104 59 148 36 3 5 82 93 102 62 139 145 29 42 22 127 106 43 4 146 9 34 147 67 64 57 48 47 105 50 21 35 14 80 1 73 39 112 124 11 109 74 30 18 92 137 130 27 115 135 46 72 103 129 108 12 33 76 114 142 153 99 37 117 157 52 75 20 121 13 15 113 98 26 111 100 38 155 144 123 128 91 31 87 154 24 134 55 45 141 149 120 68 28 150 116 133 95 132 84 61 122 158 25 156 152 63 19 60 94 86 8 118 107 66 140 89 136 6 16 138 71 49 17 40 85 151 83 65 90 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 11 0.14 13 -0.29 14 -0.29 15 -0.29 16 0.66 18 0.28 19 -0.29 2 -0.57 20 0.28 21 -0.29 22 -0.29 43 0.15 44 0.15 45 0.15 51 0.15 54 0.15 55 0.15 56 0.5 7 0.14 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 16 anion 5 9 10 11 12 15 hydrophobe 22 0 0 0 3 3 0 0 1 1