49789310 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 16 9 8 7 7 7 7 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 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 15 15 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 28 28 9 21 19 16 28 8 11 33 10 14 34 8 14 12 14 9 12 13 29 30 15 31 32 17 16 18 19 20 22 21 35 23 36 25 26 37 38 24 39 24 40 41 27 42 27 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 1 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 -2.7407 -4.2705 4.2929 -2.4313 2.2566 -0.0683 1.0394 -1.2761 -1.3575 2.3928 -2.3922 -0.187 3.8294 1.005 -3.7657 4.7114 -0.4506 4.2751 -4.642 -4.1609 -1.7942 6.0393 5.603 6.485 -5.9134 -5.4324 -6.3087 5.2614 1.9907 1.8001 -1.9472 -1.7463 -3.3204 3.0707 0.3087 3.6009 -3.4896 -2.265 6.7809 5.9503 7.5188 -6.5954 -5.7403 -7.2987 6.0761 5.6253 4.7564 3.5746 -1.1446 -0.5786 0.3791 0.7487 0.5889 2.7395 1.1781 2.5657 -0.6733 -1.0521 3.3176 -1.097 1.3966 -1.6517 -1.0297 4.7197 -1.5606 -1.6639 -2.1963 4.9959 -1.4262 -1.9572 -1.89 -2.221 -2.7535 -2.7658 -0.5432 -1.1145 -1.0977 -1.4155 -1.4182 0.8614 1.3496 5.4893 -1.6166 -2.1918 5.9679 -1.4018 -2.3177 -2.1989 -2.2307 -3.1773 -3.1995 0.1529 -1.5462 -0.1597 -0.1243 2.052 -1.8218 -0.0793 0.2996 0.1123 0.1904 0.0099 -0.005 0.3189 -0.0677 0.0864 0.4722 0.1955 -0.2115 -0.6062 0.0563 1.71 0.8736 -1.4334 -0.0552 -0.4468 1.8692 0.7908 0.7368 -1.5699 -0.4849 -2.8681 -0.6025 1.1399 0.8677 -0.8761 -0.1563 0.3623 0.1139 2.5605 -2.288 -0.0995 -1.2377 2.8331 0.9162 1.5819 -2.5213 -0.5912 -2.6412 -3.116 -3.7609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7B97E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.2829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410570699555315177 10411042 1 18410569621892024355 10622 236 17751345206420113090 11809386 21 18189045421991067106 11991303 11 17898851245506453909 12107183 9 18342468071429254769 12342043 65 17202499827062186358 12422481 6 17346886662796783591 12760667 363 18334571348126413059 12788726 201 18261967279555628322 13540713 4 18269251561074899968 13631057 29 18335135359242373954 13690498 29 18340781364029970244 13757389 114 18048613520527935404 14068700 675 18335134297646752581 14114206 34 17603864481976145721 14117953 113 18273492382461621535 14347332 77 18409448072518020798 14844126 61 18337665300694841825 14866123 147 18337669712211934017 15042514 8 18338515231963509553 15131766 46 16083946908092057164 15250474 111 17899966150270632050 15927050 60 17906166248894384675 16992727 255 17825651280457049133 16992752 21 18410299116573011268 1813 80 18343307006425954423 21478907 32 18410288129756972273 21703447 108 18338786914557262456 23536364 44 18188472619830827831 23559900 14 18121210137936395011 3103668 31 18262791871007659621 3388396 114 17751386038869440572 4409770 3 18191299382848977013 504843 32 17829324692902574197 5969126 39 18410569578879041474 6058803 2 17970636178146179168 6697151 62 18195223711746940991 6700243 42 17986138252378113220 77188 2 18338512053593024637 7970288 3 18410567413873678755 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.01 16.12 5.77 1.63 8.4 9.37 -0.65 -22.74 -0.73 -7.76 -0.02 2 -1.31 -1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1182.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.7 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 24 104 102 64 96 107 78 57 139 61 3 72 50 120 141 36 146 130 66 77 21 121 99 93 117 112 92 44 125 98 31 91 106 49 116 144 29 19 135 100 23 122 2 88 142 47 80 147 115 126 38 97 60 30 53 37 41 138 113 71 33 40 68 65 46 108 73 32 132 84 59 67 105 82 28 69 145 11 54 95 128 131 76 124 101 111 6 70 62 18 118 15 58 89 133 103 119 143 87 9 42 43 14 110 7 129 86 137 85 79 20 52 109 74 94 27 148 81 26 75 12 140 83 55 90 127 16 51 114 56 63 136 134 45 25 48 39 34 35 22 10 5 123 8 13 17 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 10 0.51 11 0.51 12 0.26 13 -0.14 14 0.72 15 -0.14 16 0.08 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.36 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 6 -0.62 7 -0.57 8 0.41 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 donor 1 5 donor 4 5 6 7 14 cation 5 1 9 12 17 21 rings 6 13 16 18 22 23 24 rings 6 15 19 20 25 26 27 rings 6 6 7 8 9 12 14 rings 28 0 0 0 0 0 0 0 1 6