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-0.8375 -1.0703 1.2254 -0.9967 2.0265 -1.777 -1.6122 1.336 1.2136 1.6405 1.05 -2.3794 -1.0178 -1.621 2.2522 1.9097 0.021 0.3167 -1.1881 -1.5764 1.9209 1.4064 -1.4128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BC2700000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 131.951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.293 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18115612373883513923 10498660 4 18040987406497833060 10670039 82 18187081754575018876 10675989 125 15597785360411599076 1100329 8 17759795945168694059 11578080 2 17170096059533809655 12107698 1 18413106165189663926 12236239 1 14851875997828505618 12730499 353 18339929332844917826 12788726 201 18261103102160358865 13140716 1 18193540195476416809 13402501 40 18338518650698980618 13617811 41 18115305708517728861 13782708 43 17703508899800757671 13944108 23 16968005645802487973 14347332 77 18343577434857698951 14787075 74 18334010635760807883 14790565 3 17620763777567885017 14955137 171 18048046443764459443 15131766 46 15264781183355193361 15183329 4 18271811189878679314 15196674 1 18410572872770771720 17844677 252 18411144619154838558 17909252 39 18059857238529028698 18608769 82 18336830912829272514 19591789 44 18411416176820025595 20691752 17 17386008317378979008 21279426 13 18340207363273187662 21792961 116 18339096938787958486 21857420 4 15757913406511287718 221357 26 18342736329641692626 22182313 1 18270380768021553792 22393880 68 18263637385872449292 23522609 53 17700724940548740265 23559900 14 18270115696395111450 23569914 152 17550078391795629079 2747138 104 17968955200628471747 3004659 81 18408041797947993902 3380486 145 17974871753875171403 350125 39 18411985741308088241 354706 132 17822588096727522862 4098825 35 18335424556728356348 4280585 95 17335351433424608750 46194498 28 18272660069122427526 469060 322 16732701649411838951 484989 97 18338247041663452234 5104073 3 18340482275328990928 5283173 99 18335984186255410684 59755656 215 18336540603526846431 7399639 24 17840574118245427616 9709674 26 18412539942159653650 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 624.08 12.52 3.8 1.2 1.69 1.29 0.13 -1.03 -3.53 -1.06 0 0.09 0.17 1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1378.66 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 2 1 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.18 10 -0.81 11 -0.8 13 0.48 14 0.28 15 0.28 16 0.33 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 0.49 21 -0.17 22 0.03 23 0.05 24 0.03 25 0.03 26 0.27 27 0.27 28 -0.3 29 0.62 3 -0.68 30 0.18 31 0.08 32 -0.15 33 -0.15 38 0.4 39 0.4 4 -0.53 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.53 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 12 13 14 15 17 18 rings 6 12 13 16 19 20 22 rings 6 15 17 21 23 24 25 rings 6 24 25 30 31 32 33 rings 33 5 5 0 0 0 0 0 1 132