2329037 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 16 16 8 8 8 8 7 7 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 15 15 16 16 17 17 18 18 19 21 21 21 22 23 23 23 24 25 25 26 26 27 12 13 20 14 21 14 24 27 22 12 20 31 20 22 37 10 11 13 12 14 15 16 28 17 29 18 30 19 32 19 33 34 23 35 36 24 38 39 40 25 26 41 27 42 43 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 35 36 37 38 39 40 41 42 43 -0.5732 2.2125 -2.4436 -0.1515 6.0769 3.0207 1.1582 3.4943 -2.502 -1.2957 -3.8519 -0.1746 -2.2498 -1.2167 -4.5333 -4.4823 -5.8448 -5.7939 -6.4751 2.2408 -2.4382 3.8446 -3.8673 5.2807 5.9371 7.2978 7.3303 -2.9633 -4.0562 -3.9651 1.3532 -6.375 -6.2842 -7.496 -1.9381 -1.9002 4.2641 -3.9004 -4.4229 -4.3856 5.5233 8.1485 8.1229 2.8274 3.1236 -1.6427 -1.6409 0.3484 -1.0527 0.8876 0.9814 1.1436 0.3969 0.658 1.1889 2.4806 -1.0212 0.6321 0.2122 0.1605 -0.2593 -0.2851 1.6231 -3.053 -0.2821 -3.5492 -0.5936 -1.6915 -1.4229 -0.1701 3.2788 0.9744 0.224 -0.1016 0.1392 -0.6074 -0.6532 -3.2521 -3.5621 1.5279 -4.6257 -3.0342 -3.3391 -2.5828 -2.0623 0.4598 -0.4901 1.1633 0.2576 0.3066 0.3404 -0.6998 -0.1114 0.3191 -0.2346 -0.0771 -0.1777 -0.193 -0.4651 0.1746 1.0393 -1.3394 1.0943 -1.2844 -0.0676 0.408 0.5059 -0.207 0.5625 -0.1771 -0.5925 -0.3108 0.256 -0.6211 1.9546 -2.296 -0.2407 2.0418 -2.1888 -0.0245 1.46 -0.3012 0.6997 0.7514 1.3531 -0.3788 -1.0419 -0.4973 0.6328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002389CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.6456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17704069607986458577 11524674 6 17704070689954636783 11756154 67 18408046229430960492 12035758 1 18267043742311284123 12166972 35 18411702071930610988 12236239 1 14333121962658278364 12516196 113 18131348592848220112 12596602 18 14692561135477561622 12643181 29 18335416876900050354 12760667 363 18342739602391259737 13140716 1 18339646762450729161 13402501 40 18413108342690454134 13533116 47 18060133276067249272 13685833 64 18341894074292719224 13862211 1 18410012143843073725 14251764 18 18060138747591437028 14420673 8 18409735062101202123 14849402 71 17417522635814332144 14866123 147 18335708294911044683 15042514 8 18335987570795186987 15131766 46 15336834357956169776 15183329 4 18408601440365452650 15361156 5 18189060944234690820 15537594 2 17821725031349188818 15927050 60 17764587617133179069 17492 89 17977386358727515563 17627616 140 17969493823365727131 21236236 1 18340769226083496201 21267235 1 18408889524806123797 23522609 53 18056509263961860040 23559900 14 18339072821391641488 23569917 315 18339084895521059271 23576562 1 17459465727643226135 283562 15 18266177232527583401 3004659 81 18260267439538393164 335352 9 18408885148851290245 3383291 50 18409448089556108738 4015057 19 18200866391997949281 404807 14 15763625992330221343 4073 2 18335983185744354378 437815 12 18202284697451802160 5104073 3 18270118057772615216 563151 74 17058632174867938544 59755656 215 18334572417356881318 6138700 20 18410009910306982047 999808 66 18041293105432536649 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.91 17.84 3.25 0.99 21.39 0.53 0.02 7.86 0.91 -1.07 -0.67 -0.91 -0.16 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1122.748 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 29 39 17 40 21 35 25 8 33 36 7 31 13 38 28 19 20 22 26 14 4 11 43 34 42 16 18 3 6 27 30 9 15 32 41 2 10 24 12 23 5 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.09 11 0.05 12 0.1 13 -0.11 14 0.81 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 0.5 21 0.28 22 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 12 13 rings 5 5 24 25 26 27 rings 6 11 15 16 17 18 19 rings 27 0 0 0 0 0 0 0 1 11