70081055 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 8 8 8 8 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 3 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 13 13 13 14 14 14 8 14 12 15 27 15 6 7 11 9 12 8 16 10 10 17 18 19 20 21 13 22 23 24 15 25 26 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 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 -1.9851 4.0641 -5.0516 -4.4867 1.5535 2.0758 0.1888 -0.6535 1.2335 -0.1311 2.433 3.4967 4.3259 -2.8667 -4.1967 -0.2293 1.6267 -0.7478 2.7604 3.3092 1.9097 5.2158 3.7551 4.6121 -3.0181 -2.4862 -5.9293 0.3097 0.0092 -0.9961 1.1224 1.0597 -0.2282 1.2404 0.1334 -1.3351 -1.1544 2.2623 -0.4455 -1.242 -0.6794 -0.0562 2.2397 -2.3447 -2.0425 2.4047 2.1671 3.1739 -0.6651 -1.4303 -2.1964 -1.4612 -1.0965 -0.6159 -0.632 1.2861 0.695 0.0782 -0.0816 0.0393 -0.3073 -0.4121 -0.0658 -0.2912 0.0263 0.2743 -0.7259 -0.1022 0.2188 -0.4015 0.0237 -0.3925 1.0611 -0.6238 -0.2831 -0.9917 -1.6394 -0.2771 -0.8538 0.8385 0.9128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042D5A1F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.3451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.51 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18342731927390066967 11471102 20 18411415115915617780 12032990 46 18410294666665236550 12251169 10 18411980273793556383 12644460 14 18113899416171863440 13140716 1 18265043811942783282 13675066 3 18131628989128418609 13922767 16 18342453746621610833 14252887 29 18272375239296554542 14576447 43 7781504885660822201 16945 1 18337094710221505806 18186145 218 18113892784208997807 19026448 5 15697703883485741862 200 152 18201425996630282895 20645477 70 18409727387052504087 20871998 22 18341051796661469814 21267235 1 18410866464436053215 21501502 16 18122617520850505742 21637258 2 15574977461056498000 23402539 116 13254793499853567235 2748010 2 18191298489152225486 42 15 18334296474608855449 4463277 17 18410858746506182620 5104073 3 18336831982914296841 7364860 26 18270680991258556956 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 9.13 1.66 0.79 8.1 0.64 -0.08 -1.57 -1.67 -0.98 0.1 -0.36 -0.06 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 590.913 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 163.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 50 5 31 37 47 45 35 27 17 13 15 29 20 38 10 2 41 44 39 43 30 18 14 49 8 40 12 26 34 3 22 25 21 16 9 46 28 42 11 7 6 33 48 32 4 36 24 23 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.15 11 0.14 12 0.42 13 0.06 14 0.34 15 0.66 16 0.15 17 0.15 18 0.15 2 -0.57 27 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.09 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 15 anion 6 5 6 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 2