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-0.511 0.8748 -0.6084 -1.9893 -0.1658 -0.5438 -1.6649 -0.4298 0.9973 2.1196 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA8BC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.9504 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18408884044933996504 10299344 5 13840268082683143529 10835480 77 18272084981317237412 11135926 11 18113606885606629822 11315181 36 17703789215921787649 12082328 90 11963657920669134386 12516196 113 18272369763302942396 12616971 3 16877947157053100054 12838862 33 18187632605779393655 13383668 362 18120378906871314449 13668630 136 13767923507963452440 14251764 18 18411139138518255485 14394314 77 18334575699033850329 14849402 71 17846494876455254792 14933364 13 18343299267464657536 15021287 119 17312829286069006869 15183329 4 18040721346369445247 15247644 1 15285359526963758505 15461852 350 17131547336197897527 17093844 174 18187645778829550005 18603816 31 15285646542595759401 19315958 150 18272938201944986822 2026 5 12324503322080570504 21033648 29 18058432349116989138 21095123 145 15339113581447054661 21130935 74 18340489962993954458 21315759 40 14345800434952836337 21792934 111 18334293167590344893 22122407 14 16917073295059193616 22224240 67 18343580750656951558 23559900 14 18341324573918339113 249057 3 18260267468669604853 335352 9 18333454252954872327 3383291 50 18040724679813064163 34797466 226 17418377970118929804 4073 2 18260831544590350898 4093350 32 17846781776587160830 4339292 15 16805609222616943435 4403749 210 17987789865046259614 504579 68 10879996843480851864 5104073 3 18117004475051264585 5364581 5 18266171932406227384 5758199 1 18131069338015946262 59682541 35 18412263960340736713 7226269 152 18201157664005902881 9953998 17 18410568522565006496 9962374 69 18041844038294362149 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.96 25.85 2.33 1.15 19.51 1.16 -0.4 -6.04 -9.37 -1.02 0.05 -0.11 -0.22 1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1219.706 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 63 68 50 4 43 93 82 36 71 80 86 42 51 58 16 45 25 61 19 87 66 32 72 33 8 57 17 35 53 6 64 56 7 91 59 11 81 84 27 77 28 23 55 9 10 29 44 47 70 40 54 65 62 14 21 38 52 85 74 78 24 75 92 48 41 79 76 3 39 67 49 30 31 83 46 90 15 69 20 37 73 22 88 34 12 60 26 5 13 18 89 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.8 11 0.28 12 0.18 13 -0.18 14 -0.14 15 0.46 16 -0.09 19 0.3 2 -0.56 20 0.3 21 0.3 22 0.3 23 0.1 24 0.69 25 0.72 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.01 4 -0.57 49 0.37 5 -0.57 50 0.37 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.28 7 -0.66 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 11 17 18 hydrophobe 5 1 13 14 16 23 rings 5 6 27 28 29 30 rings 6 2 11 12 13 14 15 rings 6 7 8 19 20 21 22 rings 30 0 0 0 0 0 0 0 1 7