7059498 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 16 8 8 8 8 8 8 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 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 38 17 18 21 43 21 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 37 22 23 24 39 25 40 26 41 26 42 44 1 1 2 1 1 2 2 1 1 2 1 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 1 1 1 2 1 2 1 1 1 1 10 1 13 8 27 2 1 12 8 11 17 28 1 1 13 9 10 14 29 1 1 19 18 20 21 37 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 2.5463 2.35 3.7066 5.7938 -1.5746 -4.9977 -3.7814 2.5203 -0.4742 1.5365 4.0162 3.9282 0.8658 1.9823 5.2945 3.8859 4.604 -1.5967 -2.8799 -3.4534 -3.9068 -3.0587 -4.3516 -3.5845 -4.8772 -4.4936 0.967 4.4078 0.8986 6.1817 5.3927 5.3224 3.8171 3.0037 4.7612 -0.6006 -2.6373 4.1254 -2.3493 -4.6521 -3.2851 -5.5821 -5.6497 -4.9019 0.2071 2.3164 -1.1034 -0.9886 0.8444 1.8278 2.7803 0.3299 1.2476 0.1242 -0.5047 0.1123 1.4276 1.5025 -0.0765 -2.0346 -0.7118 0.967 0.8291 -0.5718 1.9078 -1.5525 -0.8218 -2.8372 -2.1066 -3.1144 -0.8008 1.1007 2.2644 -0.4635 1.0144 -0.456 -2.4149 -2.3852 -2.5131 1.3321 0.9925 -1.6391 -1.3459 -0.0585 -3.6221 -2.3238 2.5339 -4.1151 2.1658 -1.6877 -2.1548 -1.246 1.6255 -0.9065 0.751 -0.4245 -0.3779 0.6431 1.2724 -0.1413 0.1887 -0.871 1.9958 1.2962 -1.2175 0.4022 -0.415 -0.2668 -0.0985 -1.1546 0.7511 -1.0187 0.887 0.002 0.5089 -0.1685 0.8953 1.4824 2.0382 3.024 2.3225 0.7489 0.8429 -1.3836 -1.4749 -2.8618 -1.9503 1.462 -1.7071 1.6842 -0.7103 0.1086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006BB82A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.1797 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.332 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 12 18200611253327914519 11370993 144 16988850475193512723 11405975 8 18410007745738995185 11545043 162 18059857251002447642 11796584 16 18343021047661622626 12616971 3 17023180475207812312 12714826 92 18272372022951378569 13167823 11 18335424598881626069 13583140 156 17274808182037579840 13675066 3 17917990581195462772 14251751 18 18340479049460456691 14347332 77 18187361069478415995 15250474 111 18260541260097918699 15537594 2 18187093810152345971 17349148 13 18040710394186958218 17492 89 18339928228610756047 193927 3 18337674229979653747 20626108 58 18260536849329626768 20739085 24 14117520965393187882 21033648 144 13191779505160865838 22393880 68 18260547831255047436 23559900 14 17989204828762400464 3004659 81 18335422421465114887 3052486 1 18409451371348764686 312423 11 18187935035674960949 3383291 50 18343295977857747759 44062 13 18408038498985660983 497634 4 15791745104894346265 508706 21 18343582941196060311 5104073 3 18411416241376891657 5281201 14 13768213765995172342 559249 180 18261099730864043689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.74 13.38 2.88 1.8 1.7 0.45 -0.11 5.75 -0.07 -4.41 0.42 2.41 0.24 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 39 30 42 5 2 22 43 31 40 26 17 45 13 20 34 3 44 32 29 41 4 36 35 21 11 33 9 38 14 28 23 37 12 24 27 47 7 15 18 19 10 46 8 16 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings 26 4 4 0 0 0 0 0 1 2