60193869 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 69 9 9 8 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 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 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 33 34 35 35 36 37 37 38 39 39 39 40 34 36 21 58 22 24 28 39 11 16 22 17 18 24 15 20 52 11 12 13 14 41 42 15 19 18 45 46 17 43 44 16 21 47 50 51 48 49 20 23 25 53 54 27 26 55 29 28 56 28 57 30 31 32 33 34 59 35 60 36 61 37 62 38 38 63 40 40 64 65 66 67 68 69 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 16 7 15 21 47 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 6.2354 -7.2996 4.1025 2.2486 -3.8978 -0.3678 2.0869 -2.5822 2.1226 -0.2475 0.6564 0.4458 -1.6294 -0.4359 1.7759 2.7293 -1.3158 -2.4481 -0.0108 1.0552 3.1043 2.75 -1.2155 -3.7855 0.9662 -1.3189 4.1679 -0.2437 -5.0366 4.5345 5.1498 -5.5844 -5.6772 5.8831 6.4984 -6.7728 -6.8654 6.8651 0.77 -7.4133 0.5838 0.3261 0.5351 -0.9066 -2.2262 -1.5019 3.6324 -3.4207 -1.9661 -0.8282 -1.4899 3.0371 2.2469 3.5214 -2.0672 1.8427 -2.2524 4.3312 3.7774 4.8756 -5.0928 -5.2586 7.263 -7.3641 7.9149 0.493 1.6168 1.034 -8.3386 -1.2209 0.9427 1.1438 -3.4482 -2.2457 6.3806 -1.2416 -1.8782 2.4591 -0.3524 -1.3667 1.0048 -0.2922 -0.8259 1.1418 0.0627 -2.0697 -1.5697 2.3072 3.193 0.1519 -2.3489 2.8299 -1.9909 4.5639 4.1983 -2.2024 5.0521 -1.7734 -1.773 -2.4935 -0.4931 -2.8469 -1.6346 -2.3554 -0.2863 -2.6401 -1.9256 7.2032 -1.3598 -1.1798 -2.398 -1.013 -0.0212 0.5362 -0.0885 0.1787 -1.4451 -2.4273 -2.9543 -2.2787 2.8369 0.4086 -0.7958 2.1873 5.1733 4.5894 1.18 -1.5425 -2.8303 0.3505 -3.8484 -2.5821 -3.4757 -1.8175 8.2277 6.9245 7.2145 -1.1985 -2.8805 0.3812 2.7787 0.0632 -2.4132 -0.8521 0.8361 -0.5152 0.6543 0.3874 1.1764 0.3944 1.0988 -1.0831 0.7515 1.1489 -1.2174 0.9126 0.0004 0.1935 2.6279 0.293 -0.5201 -1.215 -0.0776 -0.7971 -0.0521 -0.574 -0.4785 -1.3276 0.8949 -0.3968 0.1405 -1.6563 0.5662 0.3038 0.8413 -0.7091 -0.6018 0.9227 2.256 1.0263 -1.5584 -1.6642 0.7054 2.1695 0.5412 1.3933 1.3943 -0.7947 -2.2781 0.8609 3.2599 2.9839 -0.7211 0.1048 -1.1945 3.7231 -2.0726 1.8913 -0.8742 0.0836 1.3035 1.3235 -0.9651 -0.8716 -1.2382 0.4612 1.468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.7091 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.151 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10815517 723 18200317602794354641 11297750 10 18272079458490416376 11331351 85 18202561800220552785 11386260 185 18339344367347768365 11421498 54 18188207585762897682 11991303 11 17683239166471313100 12422481 6 17917704713079196567 12788726 201 18116988892915325946 13008946 267 18125720338322695857 13590594 115 18409167684621918225 13690498 29 18270962337259635550 14068700 675 18261117339987423116 14294032 229 18051705347477805408 14675019 173 18410295813674757629 14849402 71 18265058105778475959 14918310 93 17774737423901323500 14955137 171 18408603690964939979 15021287 119 18413392055825570283 15081414 286 18265602350732747737 15198563 99 18267027162993710589 15439362 3 18051699042355226820 15444296 121 18411992347448233915 15664445 248 18194963170119395940 15684973 49 16906082809246892172 15840311 113 17703787059648083387 16087824 20 18193555559498204237 16728300 4 12677796100362026870 19302320 297 18268727035159282513 21987440 362 11427646367480260134 2260408 40 18058721554122248385 23559900 14 18265051508593145867 23576562 1 18269273637665555991 24180151 214 17240774960485100666 24180151 248 18342460357489227212 24771293 8 18057023921781896954 24771750 20 17466514820647610244 3103668 31 18191021206111783341 4144715 1 18261958578632401427 4173938 77 18339359785758309607 4394409 98 17393907467160483508 4516262 110 17760640770295753749 6058803 2 17769649030164992607 6700243 42 17985009011165893462 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 770.21 16.16 7.53 1.75 13.12 20.3 0 -21.38 0.85 -1.81 2.38 -2.02 -0.66 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1704.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 413.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 149 121 120 168 124 98 185 162 50 110 188 153 178 139 154 190 199 128 23 22 119 137 157 160 123 151 114 36 46 176 31 159 105 107 27 95 173 155 172 52 86 60 106 138 130 146 170 100 47 150 177 187 143 44 133 136 34 84 196 78 91 166 117 169 32 72 3 142 152 41 183 77 109 68 179 116 200 132 113 115 54 163 30 184 67 11 75 51 104 64 85 198 33 180 103 97 89 66 129 81 92 10 186 57 40 45 197 118 42 62 131 71 8 55 164 88 108 14 70 144 61 29 83 2 9 7 135 58 43 94 26 145 6 148 171 181 73 5 141 140 16 101 112 90 175 189 134 201 156 202 125 167 195 174 111 127 191 99 147 4 193 182 87 192 194 35 49 39 74 65 69 21 19 158 93 17 56 24 76 161 80 18 59 20 37 102 53 25 48 13 28 122 96 12 38 63 165 15 126 79 82 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 50 1 -0.19 10 0.18 11 0.3 12 -0.18 15 -0.33 16 0.48 17 0.3 18 0.3 2 -0.19 20 -0.15 21 0.28 22 0.54 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.09 28 0.08 29 0.09 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 0.19 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 -0.15 5 -0.57 52 0.27 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 8 -0.66 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 9 12 15 19 20 rings 6 19 20 23 25 26 28 rings 6 27 30 31 34 35 38 rings 6 29 32 33 36 37 40 rings 6 7 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings 40 1 1 0 0 0 0 0 1 1