5280877 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 8 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 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 16 17 17 18 19 19 20 20 23 23 24 24 25 25 26 12 49 17 54 21 55 22 56 21 22 9 11 27 28 10 12 29 30 14 31 32 13 33 34 15 35 36 19 37 21 38 39 22 40 41 18 42 17 18 43 44 20 45 46 23 47 24 48 25 50 26 51 26 52 53 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 12 1 8 19 37 1 1 17 2 20 16 45 2 1 15 11 42 18 16 46 1 1 19 12 47 23 25 50 1 1 20 17 48 24 51 26 2 1 25 23 52 26 53 24 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 56 -4.3808 5.279 -1.1347 -1.3741 -3.0943 -0.9063 2.0364 -4.6271 1.9503 -4.0531 3.2167 -3.683 -2.9043 0.8575 3.227 4.6737 4.1983 3.8763 -3.0939 3.0122 -2.4213 -0.5412 -1.7967 1.7416 -0.664 0.6058 2.1167 1.101 -5.0354 -5.4994 1.7958 2.914 -3.7342 -4.8769 3.1219 4.1618 -2.9029 -3.2117 -2.0578 0.9242 1.0175 2.6619 4.7258 5.713 3.9729 3.8315 -3.8179 3.2196 -3.7498 -1.5661 1.5383 -0.8554 0.8168 6.0052 -0.8208 -2.2944 3.4964 2.6431 -2.1385 -1.321 -3.0005 -3.0931 -1.6875 1.1049 -2.5183 -0.3231 -2.0524 2.2547 -0.6015 -2.0671 -1.2138 0.5709 1.9826 -0.045 2.1165 1.9716 -2.0339 -2.2393 2.0573 2.0356 2.0829 2.0187 -0.6392 -1.7879 1.3116 1.1294 -3.5712 -2.4628 -0.5789 -1.012 -3.1023 -2.0038 2.3023 -0.3767 0.0445 -2.6448 -1.0108 -1.5792 -0.0366 0.6263 2.5691 0.4934 2.0802 1.8767 4.2069 1.9695 2.1121 2.1567 1.9433 2.7333 -3.0678 -1.4187 0.428 -0.1804 2.0661 -2.5592 1.313 -1.2117 -0.2895 0.7198 -1.5765 0.7087 0.6118 0.3356 1.6773 -2.547 1.858 0.85 0.4812 1.9639 -1.0419 -0.4449 1.6429 -2.0058 -1.3826 -0.0192 -0.4838 -0.9138 -0.58 0.2737 1.7184 0.052 -1.3107 -2.0978 -0.3094 0.9378 0.9177 0.0628 1.0998 2.7042 1.4236 -3.4754 -2.7932 2.7113 -0.058 1.2026 1.3806 2.907 -1.8552 -1.5089 0.2204 -2.4431 1.046 0.5818 -1.9783 0.4603 2.0572 -2.2339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050946D0000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.9246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.94 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12422481 6 18341887503240715474 12633257 1 18115588128096860041 12788726 201 17841972662412678036 13583140 156 17462262661326877324 13615921 28 16459653011894452199 14251764 38 18339642239829113057 144659 39 18409443683378234564 15003188 3 17907591232853590589 3493558 16 15115067956164607409 35225 105 17059206123789024831 469060 322 17843959484662323255 6287921 2 17558543604299245028 6823239 73 18338813204003997414 7064713 232 17843653657104713376 9862522 239 18200315553440482111 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 9.61 4.54 2.36 1.08 0.27 0.56 -6.13 -4.75 -0.9 1.01 -0.12 2.13 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 962.166 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 10 60 32 29 20 73 41 26 72 34 74 65 57 6 50 75 54 36 38 16 64 9 48 67 70 71 25 24 37 14 55 62 53 35 19 4 33 61 69 66 27 58 40 5 23 51 31 44 68 3 45 47 28 49 39 30 8 59 42 7 12 22 46 21 63 52 56 17 2 18 11 43 13 15 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 11 0.14 12 0.42 13 0.06 14 0.06 15 -0.29 16 0.14 17 0.42 18 -0.29 19 -0.29 2 -0.68 20 -0.29 21 0.66 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 4 -0.65 42 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 56 0.5 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 21 anion 3 4 6 22 anion 5 7 9 11 14 15 hydrophobe 26 2 2 0 4 4 0 0 1 1