54067296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 9 9 10 10 6 17 7 18 8 9 19 10 20 8 9 11 8 10 12 13 14 15 16 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 9 8 11 2 1 7 2 8 10 12 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -1.1966 2.2993 -0.1863 -2.6465 2.036 -1.1458 1.4035 0.006 -2.4996 1.9299 -0.9304 1.373 -2.623 -3.3171 2.9337 1.2791 -0.4471 2.0106 -2.6121 2.3828 1.8294 0.3496 -0.4591 -1.4316 -1.4297 0.4313 0.6229 0.1426 -0.0334 -0.0219 -0.0815 1.7105 0.1661 0.4799 0.3544 0.1743 2.056 0.8757 -1.5822 -1.7981 0.7044 -1.1871 -1.5679 0.1565 0.9762 0.4536 -0.1181 -0.509 -0.0652 1.1566 1.3975 0.0044 -1.1346 0.4529 1.38 2.0132 1.2805 -1.9524 1.1165 1.8066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0339006000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 7.4622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17775004643485919155 12423570 1 9071876493289938700 12932764 1 18187651322988536525 21040471 1 17698455329431571481 21922407 69 18187656790239272344 23235685 24 15338825512951596530 23235687 12 17096070450760493795 23552333 60 17821722875080115080 23552423 10 17822006476076394715 29004967 10 15213311832287311308 5084963 1 16917077645755386620 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 176.45 3.6 1.28 1.22 0.71 0.01 0.25 -0.91 -0.43 0.35 -0.36 -0.58 -0.07 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 331.779 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 109.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 71 44 113 50 94 20 36 100 39 115 73 58 6 60 114 117 35 122 15 102 106 49 77 95 21 93 32 22 123 7 61 91 119 104 37 68 42 81 96 92 12 25 111 112 24 57 74 18 41 29 47 51 11 98 76 120 4 83 101 23 85 62 65 78 56 45 84 55 8 80 99 34 105 30 10 64 9 116 2 109 17 46 14 89 108 69 26 87 82 33 31 72 97 107 38 90 59 52 16 70 75 43 5 40 110 28 53 54 79 19 121 67 118 48 86 66 3 63 27 13 88 103 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.68 10 0.28 17 0.4 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.57 4 -0.68 5 -0.68 6 0.34 7 0.34 8 0.45 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 10 2 2 0 0 0 0 0 1 5