139992 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 13 19 43 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 34 35 36 37 38 14 15 16 39 17 40 18 41 18 42 19 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 1 1 1 2 1 1 1 2 1 2 1 1 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 1.2206 6.5327 7.2198 -4.7992 -3.6286 -6.1443 -2.3178 -7.3586 -1.1505 -8.6785 0.1709 -9.8603 2.4702 3.3774 2.835 4.6493 4.1069 5.0142 6.3407 -4.6006 -4.8735 -3.5349 -3.8315 -6.3253 -6.0695 -2.1071 -2.4181 -7.2046 -7.4195 -1.0566 -1.3489 -8.6517 -8.8168 0.3403 0.1077 -9.9326 -9.7666 -10.7939 3.0985 2.1691 5.3415 4.3521 7.4297 1.2876 -1.9932 -0.1947 -0.3713 0.6009 0.2167 -0.0267 -0.7035 0.956 -0.0435 0.3443 -0.9653 0.7858 1.5279 -0.4659 1.0182 -0.9755 -0.2335 -0.7643 -1.2788 -0.6803 0.8934 1.5136 1.1341 0.5217 -0.9295 -0.3355 -1.6069 -1.0289 1.2919 1.8601 0.2257 0.8842 -0.5538 0.0565 -1.2218 -1.8935 -0.4764 2.5036 -1.0624 1.6121 -1.9511 -2.3424 -0.6056 -0.1089 1.0994 -0.1258 0.0333 0.3118 -0.4478 0.1548 -0.3163 0.5544 -0.7651 0.2947 -0.3478 0.4086 -0.8435 0.669 -0.583 0.1732 0.4444 0.4575 -1.1758 1.0861 -0.5398 -0.2629 1.3634 0.138 -1.4954 0.7578 -0.8912 0.7242 -0.9053 1.6165 -0.0128 -0.1566 -1.8211 -0.767 0.8674 0.5902 0.797 -1.4601 1.2602 -0.9934 0.0802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000222D800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.1496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 16128364992306638085 10299344 5 13695865927111015385 106641 1 18131911572248954752 11135609 127 10665529438947867318 11315181 36 8430316849789933215 11638347 137 18342178865058106931 13668630 136 17095243631523768003 13685833 64 18261111867803448548 13885169 127 18259983744111414237 14123256 10 8574713494692257735 14216079 64 18113616768199296707 14251764 18 18060420222710462069 14251764 46 18410575093253013514 14729087 3 14692577594488318849 15183329 4 13334733523111224085 15475509 35 17822834405065518882 155225 1 11959727179099855890 15690457 1 18409165528780469867 15706992 2 16128369429054847392 15716309 27 18413388757279611213 1754911 235 8358260329087946339 20281389 69 13183026198428741275 20735858 18 17918276450530261903 21150785 3 11963390747991255747 21267235 1 18342178835082772996 21315763 28 18411139148010393313 221357 26 11746933187897305606 22224240 67 15554727776972384445 246663 6 17167864162740913579 28498 318 18113053831816254671 29717793 49 14707208778238707534 33532 11 18187362108238392955 4325135 7 8358259241949504267 5758199 1 12823301196010728437 59682541 35 14261348073091366959 59682541 52 11963381913412768864 8209 1 11097852995709353037 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 373.4 28.41 1.31 0.85 53.59 0.09 0.01 10.98 8.22 -1.75 0 -0.55 -0.02 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 737.767 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 73 31 19 59 49 61 42 48 28 12 24 43 83 26 67 13 65 39 57 32 35 69 55 5 36 66 40 30 23 37 15 68 58 22 60 44 20 7 80 47 78 8 34 96 52 56 81 82 88 91 9 76 14 46 41 21 72 10 90 17 11 92 86 45 64 89 16 27 85 33 4 38 62 3 29 63 95 53 70 2 77 74 6 51 18 94 87 50 79 84 54 75 25 93 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 11 0.28 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.63 2 -0.65 3 -0.57 39 0.15 40 0.15 41 0.15 42 0.15 43 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 6 13 14 15 16 17 18 rings 19 0 0 0 0 0 0 0 1 1