55782735 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 49 50 51 8 8 8 7 7 7 7 6 6 6 6 6 6 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 14 16 16 16 17 17 18 19 19 20 20 20 21 22 22 23 23 25 26 26 26 27 28 28 29 29 30 30 31 12 15 24 9 12 16 15 19 40 24 26 47 27 30 9 10 13 14 11 15 12 32 17 33 18 34 35 36 37 18 38 39 21 22 21 23 24 41 25 42 25 43 44 27 45 46 28 29 48 31 49 31 50 51 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 49 50 51 -4.3879 -2.6523 4.9106 -5.0304 -0.98 3.8022 6.5149 -3.9949 -4.888 -3.2304 -3.38 -4.3101 -3.8616 -5.6217 -2.2665 -5.9575 -4.5966 -5.476 0.1919 2.5684 1.4142 0.124 2.5004 3.8429 1.2782 4.9823 5.4281 4.7236 5.1629 6.9122 6.2774 -2.8273 -3.1808 -6.3218 -6.9719 -5.6493 -5.9653 -4.48 -6.0502 -0.842 1.4415 -0.7851 3.387 1.2262 4.7505 5.7852 2.9148 3.8553 4.6378 7.7857 6.6375 -2.1472 2.556 1.971 -1.8355 1.0573 0.4087 -1.119 0.0163 -1.0738 0.3458 -0.3786 -1.5329 0.7567 -1.3903 1.4492 -2.9643 0.4289 -0.6437 1.8525 2.0769 1.2937 3.1948 3.4191 1.4955 3.978 -0.2613 -1.3664 -2.5595 -3.5632 -2.1182 -3.3465 -0.1554 1.6033 -2.2204 -2.6083 -3.7065 -3.4528 1.0132 -0.9022 0.0902 0.2375 3.6965 4.0479 5.0235 -0.6592 0.475 0.0835 -2.7185 -4.5127 -1.8989 -4.1146 -2.8941 -1.1352 -0.0873 -0.6742 -0.4258 1.2195 0.0387 0.5632 0.5325 -0.6462 -1.7604 -1.8294 1.7504 1.691 -0.7666 -0.6993 2.8894 2.8597 -0.4253 -0.0519 -0.0517 -0.7991 -0.4257 0.3381 -0.7996 1.7171 0.8037 0.7881 -0.0678 -0.7808 -0.8705 -2.669 1.8047 1.7164 -0.494 0.0436 -1.6779 3.7974 3.7445 -0.1386 0.2029 -1.0998 -0.4283 -1.0895 2.7112 1.8374 1.5878 1.4185 -0.1093 -1.3859 -1.5452 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03532D4F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.7708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18333726906648947658 10319926 262 16200163100587444005 10622 236 17770481343028764103 10928967 22 18336259055557031170 11059845 2 17487353555143276937 11135926 11 18116718619904666508 11200772 71 12901551268973334131 11227688 84 18115583725877084434 117089 54 18410859845812764286 11991303 11 17535461522296342917 12107183 9 18269565953076372369 12120059 20 18262235642598149002 12422481 6 17845934022635004622 13553639 21 18262239915485467474 1361 87 17531253884954675483 13690498 29 18041280954806928524 14289278 72 16916801664627267694 14950920 106 17132103658842772528 15320294 125 17774173305495166659 15361156 5 18114186297969009565 15448158 91 18263070060280965256 15799311 1 18339372945443132734 16989378 47 17749401351661145422 19301676 85 17688014324159483687 19303781 99 18115585925612807782 19841028 212 18339355396645234639 20715895 44 9151166559515924590 20775530 9 18336541617281443024 21599406 157 16226051037882415482 23569914 2 12965739499610471763 25269216 80 14057011537729002577 314194 84 18336261344684993988 34797466 226 15792010155431177861 393628 179 11820150810264757430 437795 150 17905057958923642510 4408954 87 15739991405416882337 474113 269 18130780205830283911 50009960 94 17679553707587157946 513202 73 18334860489651187645 6201320 221 17694764621913589871 6636798 310 16987409053988724743 7918774 8 18261116231938484512 7970288 3 18338791312097052870 86090 222 17386007320635415584 9555976 147 17275116015698104659 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 19.09 4.68 2.2 11.93 1.08 0.72 -20.74 3.46 5.57 -1.99 -4.65 -0.89 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1315.998 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.7 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 2 107 28 150 175 26 51 120 14 181 171 24 178 52 180 118 185 16 50 133 139 47 58 43 163 103 97 63 152 176 94 54 91 182 184 86 76 46 113 82 22 173 114 153 137 121 11 60 6 105 69 108 186 170 166 138 72 64 8 111 99 161 106 165 122 98 4 44 115 149 179 87 48 30 109 157 1 131 13 130 174 90 15 85 140 45 80 95 154 83 110 135 17 123 25 159 32 177 104 70 146 129 124 61 29 89 164 156 53 19 27 167 66 75 23 142 187 158 145 143 172 127 126 160 147 73 148 57 10 40 183 162 116 56 168 59 125 132 119 37 169 12 88 144 84 117 18 7 5 74 67 100 78 93 141 55 9 96 3 49 41 71 42 155 101 102 136 112 21 38 151 35 79 81 128 77 65 31 20 62 92 68 134 34 33 36 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 -0.01 11 -0.14 12 0.62 13 -0.15 14 -0.15 15 0.62 16 0.3 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 -0.15 26 0.44 27 0.17 28 -0.15 29 -0.15 3 -0.57 30 0.16 31 -0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.48 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 47 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.73 7 -0.62 8 0.03 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 19 20 21 22 23 25 rings 6 4 8 9 10 11 12 rings 6 7 27 28 29 30 31 rings 6 8 9 13 14 17 18 rings 31 0 0 0 0 0 0 0 1 4