56695268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 23 10 23 15 22 9 11 7 9 24 11 13 29 11 12 9 10 14 16 15 25 19 26 27 17 28 20 18 30 18 31 32 33 34 35 21 36 22 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 7 5 11 12 25 15 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 3.5322 -3.9967 1.0783 -1.5713 0.2184 -1.711 -1.106 2.6109 1.234 3.7013 -1.4874 -2.1008 -2.0739 2.8048 -3.5355 4.9856 4.0891 5.1796 -0.8627 -4.5809 -5.7602 -5.3514 4.7038 0.4368 -1.8531 -2.807 -2.5484 1.9889 -1.6077 5.8797 4.2416 6.1794 -1.1508 -0.3963 -0.1072 -4.5104 -6.7805 -5.8722 4.3841 5.1807 5.3987 -1.3184 0.1163 -1.1984 -1.4402 0.9617 -1.3577 0.6332 0.5685 0.0202 -0.1228 -0.8164 1.5358 -2.7426 1.792 1.2286 0.4096 2.3246 1.6333 -3.6491 1.967 1.2633 0.1448 -1.9533 1.9537 2.5938 -3.0295 -2.8193 2.3467 -0.7705 -0.0688 3.2736 2.0481 -4.6857 -3.6131 -3.355 2.8967 1.5366 -0.6836 -2.8902 -1.3545 -2.2219 0.9816 0.8672 -0.0584 1.1623 -0.0027 -1.1479 0.0812 -0.1783 -0.0676 0.3496 0.1065 0.1447 -1.3457 -0.8192 0.2373 0.2366 -0.9322 -0.4043 -1.273 -0.2669 0.0754 0.7642 1.4896 0.0166 0.0833 -0.5844 -2.3289 -1.2734 -1.9707 0.6211 -1.4379 -0.4945 -1.473 -0.2833 -2.0092 -0.8142 -0.1517 1.2217 1.9579 2.2731 0.6866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036119E400000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6527 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.609 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 15697731358618355034 11578080 2 17487329597810236609 12107183 9 17684365057857091912 12236239 1 18408323284870791617 12592029 89 18341336574420935035 12616971 3 18186792613397981180 12788726 201 18127684049020368927 13533116 47 18040998401919747752 13583140 156 18115039609276024473 13760787 19 18410858806572512124 13785724 45 17687462360832996018 15196674 1 18260832583524023977 16752209 62 17845644996979648390 1813 80 15285644287178655220 204376 136 18271811198827258223 20511986 3 18335969956833853128 21033650 10 16557650571954448632 21267235 1 18261116210774858362 21703447 108 17411602993568066193 21781055 127 17488196902342098026 22224240 67 18059867177616166531 23175994 123 8142076564542092209 23227448 37 18337114569939454941 23402539 116 18202277001028780197 23503953 91 18411407424167137440 23558518 356 17905326586887785612 23559900 14 17918003767472860748 23598288 3 18197503037183386175 25147074 1 18336817689152410582 2838139 119 17969771987708376237 34934 24 18408323319573414776 3545911 37 18260834808544079312 4073 2 17313678134367054344 4340502 62 17167870751078613857 474229 33 18412829088644248157 5104073 3 18260274018748290201 633830 44 17968383467640892556 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.89 12.47 3.06 1.13 0.99 2.51 -0.01 -6.07 2.26 0.17 -1.28 -0.3 0.68 -2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.622 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 8 97 115 145 137 86 85 124 129 102 118 138 90 82 106 7 63 87 149 164 126 79 78 96 54 113 3 155 80 100 71 121 163 14 132 104 62 148 10 123 130 70 76 84 33 165 72 38 49 136 120 142 91 61 93 34 140 30 108 153 16 59 77 99 161 159 81 92 22 83 127 41 139 95 65 37 160 46 105 13 24 112 103 39 44 56 48 60 17 69 131 128 158 31 156 94 114 162 157 68 89 73 117 11 116 135 125 58 19 134 150 28 64 141 67 133 144 88 53 27 111 98 152 42 166 35 66 50 12 1 43 147 75 109 5 40 154 6 15 26 151 55 143 29 74 119 20 107 52 4 110 21 2 57 23 47 36 146 45 122 32 9 25 18 101 51 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.36 10 0.08 11 0.62 12 -0.11 13 0.3 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.01 23 0.28 24 0.37 25 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.54 6 -0.73 7 0.12 8 0.09 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 15 20 21 22 rings 6 8 10 14 16 17 18 rings 23 0 0 0 1 1 0 0 1 4