6212931 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 16 8 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 18 18 19 20 20 21 21 22 22 23 17 18 7 8 5 6 9 17 19 7 24 25 8 26 27 28 29 30 31 10 11 13 32 14 33 13 14 15 34 35 16 36 17 37 19 20 21 22 38 23 39 23 40 41 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 15 12 36 16 37 17 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 3.93 -7.7274 -4.945 3.6314 -5.7325 -5.5617 -7.1641 -7.0027 -3.5518 -2.7343 -2.923 -0.7445 -1.3449 -1.5335 0.7042 1.5741 3.0004 5.3582 4.9968 6.7017 6.0181 7.6928 7.3577 -5.3127 -5.7287 -5.5513 -5.0161 -7.7824 -7.2095 -7.0471 -7.5013 -3.1682 -3.5176 -0.7767 -1.0831 1.0888 1.1942 6.9709 5.7676 8.739 8.1421 1.8109 0.3036 -0.0099 -0.7508 -0.9602 1.3077 -1.0076 1.1395 -0.1326 0.9226 -1.3151 -0.3796 0.8002 -1.4373 -0.5072 0.5309 0.3866 0.8449 -0.5057 1.2528 -1.4803 0.2681 -1.0813 -1.9716 -0.6253 1.8503 1.8982 -1.623 -1.4487 0.7115 2.1134 1.8499 -2.1483 1.6407 -2.3632 -1.5244 1.5489 2.3046 -2.5373 0.5624 -1.8332 -0.0038 -0.1866 0.0569 -0.0265 -0.7403 0.2463 -0.2185 0.7151 0.0438 -0.4087 0.4826 0.0171 -0.422 0.4694 0.0033 -0.036 -0.0238 0.0029 -0.0112 0.0194 -0.0087 0.0215 0.0077 -0.7104 -1.7849 -0.7069 0.9918 -0.8797 0.7847 1.7239 0.7462 -0.7749 0.851 -0.8088 0.8191 0.0433 -0.0418 0.0302 -0.0194 0.0342 0.0096 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005ECD4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.8215 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050849918582601829 10066227 49 17417820483100665646 100830 39 18340206272347213417 10299344 5 18413952784388927070 10319688 140 17314498241688735818 10835480 77 18263925604612784352 11315181 36 18343866624349871865 11524674 6 16486971821564195351 11719270 70 17632579331979099478 12091667 2 18202565090660951039 12166972 35 18410293631199005072 12236239 1 18272369775928959126 12516196 113 18060136548847750072 13533116 47 17313374587838142330 13685833 64 18334013883019756156 13885169 127 18342458119193788737 13914758 101 18272092668960499057 13968360 50 16702307823383328774 14170010 4 18335420188768085380 14251764 18 18411419518193701492 14251764 46 18410573989446431427 14933364 13 18410293609749938124 15183329 4 18335419053978529458 15419008 47 16805314505106287213 15716309 27 18272087201593712199 15849732 13 17167581596304868655 16120349 18 18336543919721958812 20281389 69 18260828198098793932 21130935 74 18342458131952551458 21150785 3 15195286430224519809 21267235 1 18333735714645792932 21315763 28 18412825802546049133 221357 26 18408319987053443340 22224240 67 13984663672062497128 23035841 295 18113617884753390179 232437 2 18410011019263391894 23521765 1 18341894095129018390 23536379 177 18272933821394485587 23559900 14 18336541737044784880 23622692 88 16370728144960850727 3004659 81 18333729126614457856 335352 9 18407761455924654486 33684 2 18408602556550176955 3545911 37 18187081758764113950 397830 11 15720537510106013129 4073 2 18041001808156172978 4325135 7 18343863320950250727 4339292 15 16199573802286022847 5758199 1 18260268534227624275 59755656 215 17894629232345374354 59755656 520 18260543446552841655 67123 10 18413107281443076831 8209 1 18410855464428403860 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.35 25 1.56 0.7 1.5 0.08 0 0.38 -0.11 -0.47 -0.07 0.38 0 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 993.966 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.18 16 -0.11 17 0.33 18 0.04 19 0.23 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 17 18 19 rings 6 18 19 20 21 22 23 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 13 14 rings 23 0 0 0 1 1 0 0 1 1