2415319 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 16 16 8 8 7 7 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 2 2 3 3 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 15 16 16 17 17 18 18 19 19 20 20 21 11 13 14 16 22 34 22 13 15 14 15 8 9 23 24 11 12 10 25 26 11 27 28 13 14 29 17 18 19 22 20 30 21 31 21 32 33 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 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 3.6936 -0.7975 -0.5582 -1.4299 1.8036 -0.1963 1.9989 2.1976 3.4247 4.1785 3.3902 1.4707 2.1919 0.2384 0.6034 -2.2833 -2.468 -3.2713 -3.6419 -4.4454 -4.6306 -1.4693 1.6789 1.2879 3.9518 3.3916 4.1119 5.2281 0.2286 -3.1485 -3.7995 -5.2154 -5.5447 0.0919 -1.0463 -0.0951 1.5823 3.0465 -2.9195 -2.4116 1.8127 0.4805 2.4414 1.6742 0.422 -0.7297 -1.6603 -1.1583 -3.2049 -0.0388 0.9245 -0.9935 0.9331 -0.9849 -0.0216 1.9472 1.7585 2.4135 2.2829 3.5203 2.2218 1.515 -4.2051 -1.753 1.6783 -1.728 -0.015 2.2953 1.0643 -1.7182 1.5059 0.0171 0.7705 -0.5085 -0.9653 -0.3421 -0.8642 0.266 0.326 -0.2632 0.4896 -0.762 0.2329 -0.7211 0.27 -0.9599 1.0234 -0.2067 0.7849 0.5608 -2.009 -0.3936 -1.8146 -0.6836 1.2116 0.0049 0.4206 -1.7283 1.7991 -0.3923 1.3713 1.6823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0024DAD700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.2995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.994 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18334572481754685667 1100329 8 17978512262601907589 11370993 70 18186799205708609075 11578080 2 17605557630681623829 12363563 72 15502382201152634495 12390115 104 17829339321634556764 12633257 1 17899697855988954601 13009979 54 18056758724552149810 13140716 1 18263919007300314170 13224815 77 18202282494080617157 14178342 30 18050840031721043000 14223421 5 18267587901302412471 14341114 328 18343587360653649059 14787075 74 18196650920277913839 14844126 61 15951866639123306050 14955137 171 18264205817037895650 17492 54 18266738176393362229 17492 89 18265614290974394155 20715895 44 17978221657147789565 20739085 24 18186801345013649316 21421861 104 18264780861175688913 21524375 3 18343584079230050246 21756936 100 18199466743955499908 23559900 14 18123748656417453487 2637199 183 18340218457157986454 34934 24 18272089379785748269 350125 39 18410856521507375412 3797600 57 18060423507959413065 392239 28 18196380436027451427 44154327 71 18413112774859365605 474 4 18335702770954581030 5312544 6 18335140954967477940 59755656 520 18264209287207434116 6287921 2 18200879456956225854 633830 44 18343309175210424511 7097593 13 17905892478946493731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 438.75 7.96 3.21 1.24 3.13 0.73 -0.12 -1.73 1.5 -1.76 0.28 0.23 -0.13 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 952.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 39 18 34 31 30 27 38 35 26 16 40 28 19 25 32 22 41 5 29 42 14 17 11 15 9 20 10 36 12 21 3 4 33 37 8 23 2 13 24 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 0.18 11 -0.14 13 0.3 14 0.41 15 0.47 16 0.1 17 0.09 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 0.63 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.57 6 -0.62 7 0.18 8 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 3 4 22 anion 3 5 6 15 cation 5 1 8 11 12 13 rings 5 7 8 9 10 11 rings 6 16 17 18 19 20 21 rings 6 5 6 12 13 14 15 rings 22 0 0 0 0 0 0 0 1 1