24847 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 8 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 33 3 4 6 12 5 13 14 8 15 16 7 17 18 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 12 3 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 -2.832 -1.3757 0.068 -1.9259 1.1118 -1.4907 2.5326 -1.9746 3.5311 -2.5944 4.9498 -2.0134 0.0795 0.3842 -1.3574 -2.9525 0.8453 1.1109 -1.1178 -0.9067 2.5588 2.8205 -0.9621 -2.5419 3.2593 3.4951 -2.5985 -3.6278 -2.0287 5.2642 5.0286 5.6467 -3.3596 -2.3062 -0.6954 -0.4044 0.4692 -0.2364 -2.0188 -0.027 1.8429 0.1338 2.9317 0.3106 -0.7725 0.4813 -1.2365 0.5488 0.2225 0.6199 -1.1213 -2.8536 -1.9874 0.8629 -0.8826 2.164 1.7638 1.0021 -0.7466 3.8858 2.6824 3.0638 -0.5576 1.2008 0.4249 -2.3328 -0.5752 0.5737 1.0413 -0.2858 -0.0703 -0.2058 0.4577 0.3935 -0.6893 -0.4679 -0.172 1.4643 1.6869 1.6846 -1.2204 -0.5874 -0.6996 -0.716 0.397 -1.1302 1.098 1.0806 0.6594 1.3283 -1.3008 -1.3415 0.0684 -0.7282 -1.3956 0.4159 0.4602 -1.0083 0.2412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000610F00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.2296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18338248136779483186 12138202 97 18271244915367318014 12500047 106 18341327795686629650 12932764 1 18341617031585063018 14123255 52 18119247268303036924 14123260 362 18113628863101586932 15775835 57 18042970878314187320 1741750 31 18268430139983635488 18534176 82 18131068216660216765 20300324 65 18335984267785819388 20645477 56 18341339915820841896 20653085 51 18190752929062391376 20711985 344 18339067281221095651 20871999 31 18201710735270890085 21426921 1 18410857685179690502 21499 59 18048589327340718165 21524375 3 18045214938802364793 228727 97 17968085482193016507 22959321 105 18272656779219663216 2306618 200 18202292402475094152 23380061 127 18410290337401375622 23402539 116 18410852200538433575 23557571 272 18272942643415742580 23559900 14 18058730196677992586 23598291 2 18041828516203907402 3248919 1 17458349675843386018 573450 72 18334563634734025098 88987 49 18268409300970828266 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 7.03 2.55 0.87 10.43 0.54 0.08 2.17 -1.38 -4.3 -0.55 0 -0.05 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 390.494 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 135 20 157 22 155 61 148 21 160 117 144 158 96 11 53 75 104 13 78 123 163 139 97 106 5 124 120 154 145 159 17 77 45 109 113 52 66 57 137 103 91 33 126 41 131 56 153 115 149 38 37 156 2 118 122 29 162 95 152 143 127 25 51 14 65 128 88 161 28 151 85 101 138 44 87 99 110 134 39 129 89 10 6 111 125 35 12 32 141 98 43 83 140 136 47 19 64 16 108 80 165 40 133 70 114 8 92 119 132 46 4 130 15 112 74 1 142 59 105 60 50 90 9 121 71 62 54 79 166 49 116 68 84 164 81 107 58 7 146 36 63 31 147 55 102 69 26 150 76 30 67 48 93 34 27 82 86 24 100 72 42 23 94 73 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 33 0.4 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 11 hydrophobe 11 1 0 1 0 0 0 0 1 1