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-2.9117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033A99BD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.1992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894911862383541881 10554248 39 17773306843251986493 10673678 19 18266464381050954300 10835480 77 18410288099855776965 11093857 5 17531827851257216154 11181472 205 16844744019530208833 11719270 70 18342452652122414226 12166972 35 9511464441593726163 12730499 353 18342460352740007596 13150687 139 17346325938480739140 13533116 47 17917991633805569003 13911987 19 17632578266837453685 14461889 52 18261393394451688099 14840074 17 16845853499297095357 15082195 135 18115327625756933044 15183329 4 16950569853150345767 15961568 22 18113339725909073684 16990366 60 18048595920311495338 17349148 13 16056878010037377971 17844677 252 18336549292150857645 17980427 23 17386849585233894382 18222031 100 15051730885035205497 18335252 98 18411140273270485627 19319366 153 18060411409437902486 20157964 124 18412824668305457044 20505436 4 18190171477613776912 20554085 129 17774427391993113968 20645477 70 18272370824033283558 21130935 74 18341336605113537931 21859007 373 16589128452060237405 220451 1 17418370303570482407 22149856 69 18341630213156036841 23081809 10 17203325568937041581 23522609 53 17345775039699356209 23559900 14 18335992956262456150 23569943 247 13613424510173224885 239999 70 18410576141811128902 24771750 20 17901113237162020645 3004659 81 18338516331121482010 3383291 50 17240492450949007227 3411729 13 18408318896025930434 34797466 226 18410578374914177917 4073 2 17967536813000430539 4093350 32 18130790027444231511 4144715 1 18335991883190642241 4340502 62 18261106383415184802 46194498 28 18340488846823996076 5104073 3 18260551074493439617 5109719 28 18191035679597708609 6695519 79 18055370268909995234 70251023 43 17986966141810839518 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.96 17.76 2.95 1.5 14.2 0.9 0.13 -9.26 1.03 -4.16 -0.48 -1.01 0.74 2.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1257.173 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.3 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 5 41 28 21 30 22 11 37 44 4 29 8 43 45 14 23 42 35 12 38 25 7 33 19 20 9 32 6 2 36 13 27 34 17 3 39 24 15 26 31 18 40 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.08 10 0.1 11 0.51 12 0.04 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 2 -0.65 20 -0.15 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.18 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.5 6 0.32 7 0.33 8 0.05 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 5 cation 3 2 3 22 anion 5 1 4 6 7 12 rings 6 17 25 26 27 28 29 rings 6 7 12 18 20 23 24 rings 6 8 10 13 14 15 16 rings 29 1 0 1 0 0 0 0 1 1