70271696 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 5 13 6 14 23 51 23 7 11 24 8 12 25 9 26 27 10 28 29 16 30 31 17 32 33 34 35 36 37 38 39 15 18 15 19 40 41 42 43 44 45 46 20 47 20 48 21 22 49 23 50 1 1 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 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 5 1 7 11 24 3 1 6 2 8 12 25 3 1 21 20 49 22 50 23 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 0.4276 -2.7473 5.2356 3.6286 1.79 -3.8206 1.8924 -4.8459 1.2832 -4.2368 2.362 -4.4494 0.1059 -1.5002 -1.1726 1.3548 -5.2768 1.0566 -0.5495 0.7288 1.7189 3.0559 3.959 2.4284 -3.5244 2.9412 1.3553 -5.2353 -5.6947 0.2319 1.8112 -3.8081 -3.4241 3.4062 2.309 1.7842 -3.7102 -5.2885 -4.8097 -1.8487 2.3925 0.8038 0.9178 -5.7033 -6.0924 -4.8215 2.0174 -0.818 1.3203 3.5193 5.8791 2.1992 -0.5431 -2.8253 -4.403 2.6102 0.1405 3.966 -0.8687 3.9315 -1.8238 2.6701 1.1096 1.0208 -0.3637 0.8362 5.2946 -2.7908 0.0055 -1.379 -1.1944 -2.2543 -2.0891 -3.2489 1.9535 0.7098 4.282 4.72 -1.4627 -0.3363 3.6273 3.1952 -1.2521 -2.4033 2.9974 1.687 3.3582 1.8395 1.651 0.5794 1.6842 5.6294 6.0449 5.2474 -3.4007 -2.2528 -3.464 0.0941 -2.3097 -3.2479 -1.1231 -3.561 1.1626 -1.1278 -0.1793 -0.5425 1.086 -0.4822 0.3798 0.0449 -1.0246 1.0751 2.4958 -1.4743 0.5447 -0.6131 0.0182 -1.695 1.6191 0.4399 -0.7179 -0.1913 -0.2992 -0.1899 -0.329 0.4862 0.4046 0.3249 0.9697 -0.7919 0.4911 -0.9805 -1.6414 1.9063 0.6237 2.489 2.9755 3.1227 -1.821 -1.0266 -2.3627 0.0656 -1.7923 -1.1191 -2.6973 0.8164 2.1129 2.3522 0.9349 -1.2131 -0.4937 -0.0233 -0.2629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043042D000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.5858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18197791995180075758 11045515 52 18266737970266340132 11049842 53 17835234928752917352 11488393 25 18189632694275512712 12403259 118 17754427356714414577 12788726 201 17544464268001864915 12839892 36 17761487397963820579 13140716 1 17912636105913515122 13540713 4 18261946436659349087 15042514 8 17695353576980318402 18785283 64 18191868031585020994 20101258 96 18267595606209932512 20600515 1 18124615088722996391 20739085 24 18200887183491303218 21029758 27 18271241599790053366 21049683 271 18411984654907994940 21304303 282 17180515988979376278 21641784 216 18122922936423084068 23175994 123 18270117899260017639 23366157 5 18264476450662478959 23559900 14 18260264157988395231 4409770 3 17473539149228293845 458136 41 18051982707843827657 5047190 48 17543355307193018579 59554788 248 17683217511594359797 6442390 28 17547300359418812363 81228 2 17553490180423332905 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.85 9.23 6.7 1.58 12.65 0.81 -0.63 -6.1 -1.46 -12.49 2.15 0.02 1.39 2.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 46 100 112 101 26 116 94 5 51 52 88 103 113 117 75 12 109 118 33 20 36 84 58 89 98 102 6 96 57 104 70 45 77 90 23 27 4 110 30 16 55 34 72 119 13 111 115 62 97 44 14 38 18 7 59 105 83 35 11 67 95 8 76 78 48 22 120 2 28 24 40 25 1 49 81 19 85 61 15 42 107 66 37 86 74 47 53 69 80 9 79 108 93 50 10 91 73 99 56 32 60 54 43 29 87 17 41 121 64 21 71 92 68 31 39 114 106 63 65 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 13 0.08 14 0.08 15 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.18 22 -0.14 23 0.71 3 -0.65 4 -0.57 40 0.15 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 51 0.5 6 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 6 13 14 15 18 19 20 rings 23 2 0 2 1 1 0 0 1 1