1483170 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 17 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 7 8 9 9 10 10 11 11 11 12 13 13 14 14 16 16 17 17 20 15 18 18 18 8 15 19 8 9 19 21 10 13 14 12 22 12 15 18 23 16 24 17 25 20 26 20 27 28 1 1 1 1 2 1 3 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 7 8 19 9 21 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 1.9957 4.6191 4.0288 4.5585 0.2665 -2.0574 -1.5615 -0.095 -2.5239 0.6924 2.4664 2.0164 -2.8273 -3.1212 1.56 -3.7275 -4.0215 3.8863 -1.8301 -4.3246 -1.737 0.3311 2.6799 -2.3689 -2.8944 -3.9631 -4.4829 -5.0245 -0.6122 -0.381 -1.7804 0.2615 0.2936 3.3698 1.1375 0.7075 0.038 0.7839 -0.0569 0.3867 -0.9085 -0.0436 -0.0841 -1.9367 -1.0719 -0.4815 2.3969 -2.0184 1.4172 1.1312 0.4306 -0.8581 0.662 -2.6741 -1.1389 -2.8198 -2.4039 1.2138 -0.3344 -0.8627 -0.7176 -0.7178 0.6268 0.4979 0.328 1.6111 0.2216 1.4602 1.3068 -0.9299 -0.826 1.0275 -1.2091 0.0649 -0.1271 -0.2303 1.6775 2.5716 2.3192 2.291 -1.7238 1.7893 -2.19 -0.4481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0016A1A200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.2347 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 11543360 7 18261118469669368364 11582403 64 15968128656637360889 12251169 10 15913336822717986035 12363563 72 18337673130647218139 12553582 1 18264229026624217259 12596599 1 17095533863527702326 12633257 1 16773803644579160159 12714826 92 18201445752757397945 12788726 201 18189320296141289313 12892183 10 14764083267426816647 13544653 18 18131353028815921635 13583140 156 18128799886060656920 13675066 3 13542470860263688578 13965767 371 12533700836449611299 14289901 80 18335706005592508280 14341114 328 14692015850856854563 15099037 37 18272087179955429661 15653759 3 18202280277698242152 16752209 62 18040983043390938651 17349148 13 16370441155367477600 17357779 13 18200860855879816493 1813 80 18270418194856895517 18186145 218 15213307451341288247 19862831 5 17095240332572166187 200 152 17603303777846994875 20361792 2 18338801246962751321 20671657 53 18263648531882223265 21304303 282 17756676690953030981 22094290 60 18408323271996309401 23402539 116 18259984872664127665 23402655 69 14924206223784933135 23557571 272 18271250404510219268 23559900 14 18261662761942205112 3082319 5 15792002424721899795 3286 77 17059772342481505979 4028521 119 12540963119351366991 463206 1 18116146856562621339 5104073 3 17632294519823245450 57100710 210 18410851040717727238 6669772 16 17402342958358919116 7615 1 17604449421829650788 81228 2 18410857625588822889 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 381.68 8.76 2.19 1.67 3.48 1.5 -0.33 -5.35 -0.04 -2.27 -0.44 0.44 -0.22 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 817.693 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 10 4 5 12 7 3 11 8 6 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.49 16 -0.15 17 -0.15 18 1.16 19 0.36 2 -0.34 20 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.34 4 -0.34 5 -0.62 6 -0.56 7 0.49 8 0.17 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 5 acceptor 1 6 acceptor 6 5 8 10 11 12 15 rings 6 9 13 14 16 17 20 rings 20 1 1 0 0 0 0 0 1 2