60190359 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 24 24 25 25 26 26 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 2 5 13 16 55 23 8 10 14 20 23 29 30 9 12 36 11 14 11 37 38 15 16 39 40 17 18 19 21 20 41 42 43 50 51 52 44 45 46 47 48 49 23 22 24 25 53 26 54 27 28 27 56 57 31 32 61 62 63 58 59 60 33 64 34 65 35 66 35 67 68 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 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 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 13 5 -1 2 1 8 5 12 9 36 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 2.7147 3.1595 -0.2162 2.8289 2.3707 0.417 0.9624 1.0001 1.0746 3.0911 2.2853 0.6208 4.1795 0.167 2.5857 0.134 3.9592 5.4077 4.3498 1.6157 -1.1429 -2.0526 1.8451 -1.4998 -3.3193 -2.7666 -3.6763 -4.2636 -0.1876 1.1358 -4.2949 -5.1425 -5.2052 -6.0528 -6.0842 0.2944 3.1308 4.0967 -0.2037 1.4107 3.5247 -0.7533 0.8844 6.2905 5.3234 5.6391 5.2296 3.4781 4.4771 4.8112 3.0992 3.9537 -1.7832 -0.8026 -0.5495 -3.0441 -4.6595 1.3079 1.988 0.2282 -1.0557 -0.0149 -0.3892 -3.6161 -5.1312 -5.2295 -6.7372 -6.7929 -3.0681 -3.0717 -3.8404 4.8454 -1.5578 2.5994 5.2745 -1.1417 0.3498 -0.3543 0.804 -1.8426 -3.2736 1.2695 2.1497 -3.257 -2.4921 -2.7377 -4.7653 3.0022 0.9177 0.2742 4.4371 1.2209 -0.066 0.8809 0.2373 -0.7335 4.7503 6.7196 -2.1269 0.016 -2.7708 -0.6278 -2.0212 -1.3815 -0.3268 -0.2574 -1.3316 -1.7998 2.5114 -3.258 -3.9122 -2.7748 -1.7154 -3.3584 -4.9415 -5.1707 -5.3506 -2.7051 -2.8708 -1.4032 0.0452 1.7185 -4.735 1.1161 -0.0211 7.0211 7.033 7.1974 4.7618 3.7365 5.3884 -2.7262 1.103 -3.8557 -0.0443 -2.5225 -1.0915 -2.5239 2.2169 0.6382 -0.4872 0.4976 -0.7021 -0.0847 0.0278 -0.9634 -0.4794 1.2209 -0.0487 0.4992 -0.5103 0.9696 1.2501 -0.7905 0.2542 -0.0046 0.9895 0.1506 0.0057 2.3034 0.6253 2.7782 1.9393 -0.2441 -1.4359 -0.7506 -0.3005 -1.0259 -1.1386 -1.864 -1.9204 -0.8909 -2.0584 -0.5534 1.7245 1.975 -0.9116 0.328 0.536 -0.1406 -1.1543 -1.6652 0.8832 0.7816 -0.6642 1.9138 1.8062 1.2122 -0.8792 2.9734 2.0315 3.8015 2.3256 -1.7878 -0.1424 -0.3709 -0.7706 -1.8029 -2.302 0.3019 -0.9941 -1.1827 -2.4729 -2.5731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966E9700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.2258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17472710598802762360 10319688 77 18339637819964789589 10622 236 18130781257601704471 10974685 15 17096366310169073331 11069576 57 18059851835370623383 11115154 58 18190732034901708157 11582403 64 17173182663477543625 11607047 403 17700949271291493858 11763715 3 18194419818064342806 11991303 11 17183353253366676868 12160290 23 17322686167003822432 12342043 65 17315670467127975099 12553582 1 18049464563859764594 12788726 201 17540249848453813097 13009979 54 17846507989105946923 13140716 1 17979378648180184080 13540713 5 17916882308683781433 13636023 20 18265030488817002961 14068700 675 18130777911674214563 14114206 34 17973755513186006534 14674994 50 17836933300043947513 14844126 61 17687753740072181050 15439362 3 18265050413355516077 17138139 8 16838530975114974093 19319366 153 17768805717150731719 20505436 4 17051674435222808873 20587220 46 16772666805765811823 22393880 68 18187634813577908231 23559900 14 18339626898665068879 24771293 8 18343863308497995594 3380486 145 18193573185036483736 376196 1 17828192530463259537 4017518 198 17983014755104161916 4149490 64 18263072387948083339 4280585 95 18267857298705090195 4409770 3 17616257983232961172 44802255 64 17322121473468272748 463206 1 18263088725618516147 5223283 242 18335693907165813549 57527293 21 17840879477762695922 59025328 239 18411972546984146501 6058803 2 18059313044888161041 6677587 24 17254219951979017477 6691757 9 17409385304918604504 6695519 79 17477495669423217331 70251023 43 18409728457010972641 9981440 41 17690273133296284626 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 691.58 10.82 8.33 2.01 10.76 13.81 -0.66 -14.53 5.35 -9.21 2.18 1.84 -0.73 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1479.254 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 388.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 12 9 8 4 5 11 7 6 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 -0.15 23 0.54 24 -0.15 26 -0.15 27 -0.15 29 0.3 3 -0.68 30 0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 41 0.15 5 -0.6 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.62 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 0.41 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 22 24 25 26 27 rings 6 28 31 32 33 34 35 rings 6 6 9 11 14 15 20 rings 35 2 2 0 0 0 0 0 1 1