6602439 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 16 8 8 8 8 8 8 7 7 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 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 38 17 18 21 43 21 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 37 22 23 24 39 25 40 26 41 26 42 44 1 1 2 1 1 2 2 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 2 1 1 1 2 1 2 1 1 1 1 10 1 8 13 27 1 1 12 8 17 11 28 2 1 13 9 10 14 29 3 1 19 18 20 21 37 3 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 -2.667 -1.9873 -6.2226 -4.4459 1.4743 3.9443 2.2937 -2.6934 0.4752 -1.7773 -4.3126 -4.0876 -0.7704 -1.849 -4.6455 -5.3786 -4.9012 1.5088 2.7061 3.9477 2.9393 4.2242 4.7616 5.3627 5.8999 6.2005 -1.5034 -4.2719 -0.5692 -3.9241 -4.6636 -5.6364 -5.1499 -6.3628 -5.4729 0.6059 2.4872 -6.7741 3.576 4.5394 5.5963 6.5503 4.0809 7.0862 0.0054 -2.2577 -0.1615 0.6133 0.453 2.3767 2.9332 -0.3185 -0.4074 0.2502 0.1818 -0.4979 -0.8361 -1.3128 1.6779 -0.5498 0.0511 0.211 0.5719 -0.1722 2.0731 -1.4135 0.4153 -2.0959 -0.2674 -1.523 1.2842 -1.5796 -1.5939 2.2317 2.1372 1.8411 -1.6166 -0.473 -0.1266 -0.5659 0.2639 0.1928 -1.8678 1.3835 -3.074 0.1767 3.3452 -2.0549 -2.1551 1.5635 0.9809 2.1805 -1.4522 1.5966 0.1476 0.4183 0.4581 -0.5748 -1.3005 0.0673 -0.1729 0.8202 -1.2212 -2.1182 1.1957 -0.2471 0.6302 0.1629 0.7321 0.6999 -0.7847 0.2713 -1.2134 -0.6853 -0.3438 0.0175 -0.9411 -0.6101 -2.2169 -0.783 -2.2244 -1.6439 -3.1252 1.4543 1.6628 1.7106 1.4432 -1.2223 0.6818 -1.9613 1.6717 -1.0199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064BEC700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.4655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.332 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17313660452139547620 11405975 8 18342741866076323954 11545043 162 17748828514212947113 12166972 35 18343020021180737537 12236239 1 16917065568671386142 12403259 415 18114176449846038533 12516196 113 18272087180820424026 12616971 3 17346602997402374201 12760667 363 18267020549667467190 13533116 47 18410575063431355594 13583140 156 18267302212962992190 13631057 29 12180713662049243961 13782708 43 18335704974558303243 14347329 18 17168972396714649652 14848160 23 13758352258958838526 15081414 286 18338516456098195832 15183329 4 17988640766185161204 1577012 14 17275385438706529065 15788980 27 18202559570804984757 17349148 13 16773800320173928126 17844677 252 18411976957841726101 1813 80 17774728580748400060 18222031 100 17632579328073911134 18608769 82 17458919230992675379 19433438 15 17275387629113235897 19489759 90 15626220200184375575 20645477 70 18130503124187995478 21033648 144 18341325703494510604 21033648 29 17968084335531810733 21792961 116 18114469960128532854 221357 26 18336255774027742604 2215653 11 18334851714837810262 2297311 6 16950570965050814919 23402539 116 16487254352812332611 23559900 14 18187363264037912340 23569943 247 18197491818787525894 2838139 119 17845938429820680817 3004659 81 16845575335708125100 34797466 226 16878239614266669142 4015057 19 18130500946138429817 4325135 7 10809345563701585858 46194498 28 17168435934578364534 5104073 3 17489021668880186723 559249 180 16271928186046398887 57724786 102 18342182223232370336 59755656 215 17895192173582429395 59755656 520 18411706482925165403 6913067 236 9799406685780012338 90127 26 18187355537086103365 9971528 1 17918267663206684688 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.74 15.96 2 1.8 2.9 0.76 -0.21 -2.5 -2.03 2.34 0.73 -2.17 0.14 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 112 45 111 5 48 4 6 80 81 90 3 53 95 101 91 76 108 114 113 33 100 10 75 92 71 63 52 102 61 97 68 36 56 26 60 103 83 46 104 67 62 2 65 20 24 69 105 44 40 30 31 42 47 14 87 72 99 23 106 107 21 34 98 25 82 109 8 77 96 86 84 85 73 88 78 41 58 110 64 38 70 15 57 51 94 39 66 13 49 74 79 54 89 9 16 19 37 27 50 32 29 17 93 7 18 55 43 35 22 59 12 28 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings 26 4 2 2 0 0 0 0 1 2