53382893 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 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 14 15 16 16 17 18 18 19 19 19 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 29 29 30 31 31 31 12 13 20 9 10 36 16 20 40 13 15 13 17 11 21 17 22 15 18 16 19 32 33 20 34 35 37 23 24 26 38 39 27 41 28 42 25 43 29 44 30 31 45 46 47 28 48 49 30 50 51 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -6.0434 -5.6002 -4.6144 0.5681 -2.5805 3.3886 -0.893 0.9524 2.8543 4.7564 5.097 -0.6288 1.4649 -1.9121 -0.391 -1.7402 3.887 -1.7827 -0.5861 -1.3581 5.7083 6.4536 -2.8053 -1.8825 -3.9277 -0.7955 7.0477 7.4168 -3.0049 -4.0275 -5.0216 -2.5989 -2.3793 -1.2841 -2.7195 2.8603 3.792 -0.0991 0.0959 0.1052 5.4218 6.7552 -2.7338 -1.0957 -1.2539 0.1634 -1.4435 7.8124 8.4647 -3.0828 -4.8931 -3.0732 -1.1994 -3.0261 -1.0023 1.7487 -1.5397 3.1761 1.0898 -0.332 -1.5194 -0.2518 -0.3586 -0.0694 5.222 0.9103 4.3134 0.4865 -1.1151 5.8123 1.9347 -2.516 0.0376 -1.3509 -1.6156 -2.0873 6.7599 -2.206 -0.9494 -2.3517 -2.5878 -2.3397 6.0349 4.6599 4.8629 3.9524 -2.3347 1.5081 6.355 5.0131 3.2871 -3.4945 1.0128 -0.9699 -1.4397 6.2405 7.1707 7.5958 -2.9578 -0.7318 -2.7409 -3.1635 -0.3232 -1.333 -1.9613 0.3718 -0.2184 0.2513 -0.9195 -0.3965 -0.1098 0.096 -0.381 0.279 -0.0502 0.0145 -0.1874 -1.1983 -0.5058 0.6685 0.4997 -0.4378 0.3385 -0.6288 -0.2503 1.9669 0.1289 1.6705 0.0859 -0.3904 2.3461 1.4271 -0.8529 -0.2503 0.8326 -2.0284 -1.5301 0.5846 -0.85 -0.3188 0.8112 -1.0744 0.7091 -1.0002 -1.2672 2.6967 2.5181 2.0018 1.388 0.2641 -0.5795 3.3571 1.7428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8EED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.5229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410012182239290511 10595046 47 18260832571419752918 11115154 58 18337100251235635567 11445158 3 16845285103288213032 12166972 35 18056479680706510283 12293681 160 17894620466359237187 12516196 113 18336264655788261602 12760667 363 18335143102325090611 12788726 201 18261663771406959571 13583140 156 15482395248470783618 13782708 43 18202566177161732582 14347332 77 18409163290849431126 14508225 48 18260264183019662589 14556957 393 18114758100050073028 14790565 3 17327177650670927784 15131766 46 15000279289705213734 15183329 4 16733254716345578346 15361156 5 18264230036121237510 15927050 60 17903638475582756426 16087824 20 18337389315715762845 16992727 255 17822844274547294493 19319366 153 16974764356658014960 20101258 96 18412546526339789212 20238998 120 18412262869957607021 20771845 65 18198067069979918129 21236236 1 18335986384825219466 21307412 95 17479468837814300798 21703447 108 18336254739457381144 23536364 44 18113886157575990679 23559900 14 17822572836466074322 23929065 36 18266158583589537624 24771750 20 16815188368705703933 25025965 108 18339625756273561394 255183 313 18122926234784679817 283562 15 18261111846502984530 3004659 81 17603863446815303762 4015057 19 18190465059043355707 4073 2 18115595830018064346 4403749 210 10375868572356105407 504579 68 17895207601748542070 5104073 3 18335421219797367146 5171179 24 18268140045540733673 57634706 229 17838071303712079672 5969126 39 18410289216246295046 6058803 2 18116155455455314546 6673363 416 18267040495923060004 6698420 124 17624139296125196960 6700243 42 17843433772122805924 77188 2 18339079418682960717 79837 15 18048041761538222976 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.46 15.11 7.51 1.39 26.51 19.16 0.45 -17.56 -3.13 -12.26 2.26 -2.1 -0.35 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1296.337 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 38 40 15 26 57 11 88 52 98 86 37 32 16 27 67 83 97 12 35 49 72 55 18 79 29 77 65 28 30 23 24 51 44 39 59 8 91 43 13 53 95 41 5 76 25 75 10 99 92 82 36 96 56 60 42 45 14 20 47 48 34 61 19 74 3 85 93 66 2 89 78 68 90 6 94 73 17 62 54 33 80 7 4 31 46 58 22 87 69 71 81 9 50 84 70 64 63 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.34 10 -0.15 12 0.09 13 0.48 15 0.14 16 0.3 17 -0.15 18 0.05 2 -0.34 20 0.72 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 1.16 36 0.27 37 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.03 7 -0.73 8 -0.57 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 26 hydrophobe 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 5 4 8 12 13 15 rings 5 6 9 10 11 17 rings 6 10 11 21 22 27 28 rings 6 18 23 24 25 29 30 rings 31 0 0 0 0 0 0 0 1 12