24980107 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 42 43 44 45 46 47 48 16 16 8 8 8 7 7 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 1 1 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 19 19 19 21 21 22 22 23 23 24 25 26 26 26 14 15 16 19 23 26 18 20 7 14 15 15 18 36 17 20 41 11 12 13 27 14 28 29 30 31 32 33 34 35 18 37 38 21 22 20 39 40 24 42 25 43 24 25 44 45 46 47 48 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -0.2382 5.2642 -3.6444 3.4988 2.7985 -0.8068 0.5444 2.2291 1.7078 -3.7276 -2.7841 -3.6989 -5.1576 -1.3363 0.9677 4.6286 0.3469 3.4092 4.102 2.8028 -0.6319 -0.0157 -2.3357 -1.973 -1.3571 -4.5928 -3.4116 -2.8827 -3.0948 -3.9321 -2.7229 -4.4371 -5.205 -5.8357 -5.5305 2.3084 4.4219 5.3873 4.5105 3.9584 1.8856 -0.3618 0.6828 -2.6813 -1.6351 -4.6117 -4.4302 -5.5822 -1.8843 0.5163 2.167 -1.7185 1.3718 -2.5811 -2.2821 -1.5334 1.9292 -1.5154 -2.6565 -1.2842 -1.8305 -2.4155 -1.9056 -1.0191 1.9906 -1.4549 1.6709 1.6425 2.2947 1.7459 2.1095 2.3543 1.8055 2.4829 -0.5902 -2.8269 -3.592 -2.2048 -0.9265 -0.5285 -1.9663 -1.0114 -2.7451 -1.2803 -0.8993 -1.8015 2.684 1.4308 2.1267 2.4859 1.5029 2.5945 1.6127 1.7193 3.4882 2.4821 1.5113 -0.049 -0.7625 -1.3137 -1.2578 -0.8879 -0.8961 0.6676 0.747 0.2288 0.6571 -1.2842 0.6748 0.3054 0.2916 0.6667 0.3625 -0.1172 0.7167 -0.0596 1.3087 -0.962 -0.3939 0.9306 -1.3404 0.2557 0.725 1.7368 0.1732 -1.8301 -1.6218 -1.5739 1.7605 0.4124 0.2012 1.6494 1.7336 0.5643 0.6479 1.7739 1.7293 2.3442 -1.7501 1.716 -2.3731 1.0406 0.6587 -0.2134 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D2A8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18337670944018169617 10688039 33 18041841843339304711 108634 29 18410578383710068086 1100329 8 18266736874791249305 11513181 2 18130786728757069855 12422481 6 18193586465628342099 12596599 1 18057332690779829448 12788726 201 18120672471706605836 13140716 1 18338231557504204673 13402501 40 18338514247998890499 14363568 33 17253731871357110489 144659 178 18408609166722072133 14787075 74 18198610043913974949 17093844 170 18191581076077404096 17357779 13 18410850005530537730 17492 54 17972889059341888428 19591789 44 18410008849128293523 20691752 17 17458625596778445313 20905425 154 18338803428495154871 21236236 1 18410291402627202562 23227448 37 18337108956438031565 23557571 272 18342742910175558058 23559900 14 18342731936497642248 23566358 2 18412545409642485022 3014063 31 18339079409797068331 3052486 1 18187077339242890098 338550 245 18261398861924203333 350125 39 18409732906665727904 3680242 22 18120089485703816586 4340502 62 18339928095931461005 463206 1 18338515231657729649 469060 322 17022903441058753583 5047190 48 17116057648172650720 508706 21 18334858311701633871 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.23 9.51 4.23 1.28 2.51 0.11 -0.08 -0.62 0.17 -2.93 0.26 -0.17 0.01 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1013.58 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 13 127 18 35 141 16 148 67 70 106 153 121 14 8 15 94 171 46 62 146 168 119 42 136 143 137 151 80 26 21 125 112 65 155 2 44 133 4 163 54 32 131 5 157 107 99 68 24 144 134 98 161 45 167 50 118 53 74 31 93 72 52 138 6 76 39 105 101 110 109 38 51 84 102 92 59 64 145 150 90 85 58 23 169 135 61 111 91 123 49 132 166 96 83 116 122 140 114 79 120 159 82 170 100 154 77 142 104 17 113 55 73 81 12 164 25 108 86 69 165 87 30 27 97 78 43 36 89 95 60 128 28 139 117 66 103 29 41 152 158 126 130 48 75 56 63 22 156 115 57 9 147 71 33 34 47 19 40 162 129 88 160 172 3 11 7 37 20 149 124 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 11 0.18 14 0.2 15 0.44 16 0.29 17 0.12 18 0.57 19 0.29 2 -0.46 20 0.57 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 3 -0.36 36 0.37 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.34 7 -0.34 8 -0.49 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 10 12 13 hydrophobe 5 1 6 7 14 15 rings 6 17 21 22 23 24 25 rings 26 0 0 0 0 0 0 0 1 6