14652 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 16 8 8 7 7 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 4 4 4 5 5 6 6 6 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 2 3 8 17 9 10 15 7 9 7 11 12 10 13 14 16 20 13 21 14 22 23 24 18 25 19 26 27 28 29 19 30 31 2 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 4.8541 5.2957 5.3178 -3.1884 -1.8911 0.3124 -1.1173 3.1083 -3.1361 -1.8922 1.0171 1.0151 2.412 2.4098 -4.376 -4.3811 5.3184 -5.5445 -5.5339 -1.6568 0.5069 0.4923 2.9354 2.9323 -4.3118 -4.3855 4.9243 6.4091 4.9184 -6.4955 -6.4906 0.0288 -0.9789 1.403 -0.6712 1.1119 0.0069 -0.0002 0.0204 0.6925 -1.1119 -1.1349 1.1555 -1.1281 1.1622 -1.3805 1.3762 -0.5181 -0.7294 0.6959 -2.1465 -2.0436 2.0558 -2.0299 2.065 -2.4405 2.4389 0.1842 -0.5396 -1.5202 -1.2353 1.1985 -0.0854 -1.039 -0.2194 0.1425 -0.2322 -0.0318 -0.0157 -0.0639 -0.1339 0.2173 -0.4244 0.3446 -0.4403 0.3285 0.2988 -0.2593 1.5421 0.1803 -0.1089 0.4307 -0.7342 0.6593 -0.7454 0.6323 0.5126 -0.4747 2.2791 1.594 1.7074 0.2932 -0.2005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000393C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.3654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342165718178889320 11287383 113 18409450305990743832 12107183 9 17466774987974606144 12236239 1 16515685533194598765 12403259 415 18272644675300684145 12507557 5 18202563990722179169 12516196 113 17703788128292904665 13288520 33 18410014342976956079 13533116 47 15985111773912245678 13675066 3 18060696208697661512 13862211 1 18410568496204690179 1420 363 18412549812089646687 14251764 18 18186515523698762136 14341114 176 18410862070114602321 15196674 1 18411139138428376572 15788980 27 17988923374864452230 17834072 33 18411138060465503356 17844677 252 18409454682473169900 19489759 90 17967249797942960961 200 152 17704071794119368585 20281389 69 17894346657809608685 20645477 70 18059861606284389750 21033648 29 17131253684846627393 21267235 1 18409739482239500571 21709351 56 18409724084560185957 220451 1 17458067049251041658 2297311 6 18411991242871096149 23402539 116 18260260854736220159 23402655 69 18201436952617243949 23536379 177 17749105578210759072 23557571 272 18338242561247568053 23559900 14 18340481266165007345 239999 70 18343588417685368830 26918003 58 18342457049873266395 300161 21 17749102284076272915 3004659 81 18261114050459185734 34797466 226 17988655133099062948 3545911 37 18411702076129957181 4072396 5 18342165640848482498 4073 2 18041286555259607731 4214541 1 18410293601666353741 42788 4 18410293613981342068 5104073 3 18409167748576962329 542803 24 16153710920478323589 59755656 215 18341619174753034502 67856867 119 18042128824105822012 7495541 125 18261393385861882928 9709674 26 18411426124423745175 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 373.16 14.1 1.45 0.83 1.08 0.08 0.13 -0.12 0.71 -0.38 -0.04 0.93 -0.13 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 809.736 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 1.2 10 -0.3 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.18 16 -0.11 17 0.11 18 -0.15 19 -0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.65 30 0.15 31 0.15 4 0.33 5 -0.57 6 0.05 7 0.17 8 -0.01 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 3 4 5 9 cation 5 4 5 7 9 10 rings 6 4 9 15 16 18 19 rings 6 6 8 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 1