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2.3358 4.0995 2.7827 2.8997 -0.5276 -0.1976 -0.3984 -1.9714 -0.6618 4.5644 4.414 4.9794 3.1876 1.939 -1.9531 -2.8166 -4.2945 -5.1815 1.338 3.9918 0.9662 3.4717 -6.0462 -7.768 -7.1259 -8.8639 -8.5429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6F21A00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 165.7019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 15451891626277839954 11093857 51 16166013283758616800 11204353 107 15738438641553784998 11377469 6 15611498937568202549 117089 54 15535209220154416646 12633046 712 14955081528353152908 13692114 37 15160563938792352745 16708801 149 8057950030419186894 19319366 153 15094976996511557012 20775438 99 15380113291060522726 21599406 157 15161413608310434694 4015057 19 16103798478925303399 4046055 25 15391379784910190362 44280117 145 14819989950138970131 44344687 77 16608489876477231343 6004065 56 15672567926366923041 6700243 42 15831623283463706136 86090 222 15664973552531058436 9831232 110 15384896098037891278 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 856.23 16.5 9.7 2.28 51.63 1.61 -0.16 -7.97 8.14 -16.58 -3.02 -2.11 -0.28 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1848.891 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 465.5 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 2 93 73 30 53 37 78 46 17 86 4 24 26 31 11 74 60 88 96 67 47 68 83 65 63 19 51 38 32 85 12 23 1 81 95 61 49 5 62 72 58 59 89 22 64 69 84 71 70 44 36 92 6 77 20 25 76 91 82 57 87 3 54 13 39 10 9 66 75 34 90 48 79 97 7 29 21 56 18 52 16 43 80 55 45 94 40 41 14 42 35 33 27 15 50 28 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2