7187745 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 17 17 18 19 19 20 20 21 21 21 22 22 23 24 25 25 25 16 24 14 16 28 10 15 11 24 30 10 11 12 16 17 13 26 18 21 15 19 20 18 27 29 22 31 23 32 33 34 35 23 36 37 25 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 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 0.5449 2.3828 2.0668 -0.415 3.7473 -2.4053 -1.363 1.6031 0.7815 -0.6107 1.8304 1.0305 2.3314 -3.2028 -2.6741 -1.1231 3.1313 3.3818 -4.5067 -3.4756 2.5991 -5.2956 -4.7812 2.5376 1.885 0.211 3.9989 -2.7985 4.3991 0.637 -4.9151 -3.0872 3.6154 1.913 2.4787 -6.311 -5.3961 -3.138 -3.927 -4.023 1.1194 -1.7977 0.3164 0.7477 -0.8579 1.4294 0.9772 0.5181 2.7977 3.2557 0.0549 0.287 0.8055 0.9761 2.3449 -0.4169 0.039 4.7195 -0.6605 -0.4322 -1.8948 -3.2405 3.5076 0.3401 0.1667 2.6906 -1.1386 -0.5944 0.2096 4.9608 5.2902 5.0522 -1.0271 -0.6223 -0.1997 -1.0697 1.0844 -2.558 0.3188 -1.7241 0.8421 0.0522 0.0323 -0.1908 0.1444 0.1282 0.3368 -0.6073 0.6622 -1.6119 0.3531 0.4493 -0.7722 1.781 0.4384 0.3505 1.6262 0.1431 -0.0095 0.0416 0.4518 -2.6485 0.6137 -0.0977 -1.7633 2.7822 0.109 -0.1967 1.4742 0.232 2.5012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006DAD2100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.4265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17978798131340984344 10165383 225 18118695541632111620 1100329 8 18268707397935392712 11370993 70 18194401323623864681 114674 6 18187651284139068451 11582403 64 16019647523522886532 12107183 9 17983027648321249993 12236239 1 17560243659798463529 12553582 1 18196935478893521134 12788726 201 17112682697098303049 13140716 1 18265613380298194602 13533116 47 18410304610105260323 13583140 156 18413112762592038421 138480 1 18339360747593483250 14787075 74 17410490309586758359 14844126 61 17038379896201533154 14863182 85 17971774395417534709 15142526 21 17697596950364049281 15422964 175 18194958544054034978 17138139 8 17196263645953955999 17818456 19 17415011157940408033 1813 80 17987811683136725486 18915476 22 18264188331751169781 19930381 70 18410572907510442041 20600515 1 16298942182014264205 20645477 70 18334844044194738493 21197605 99 17976549626189754563 21285901 2 17676475160516819269 21421861 104 18058190365995332377 22182313 1 17603859006219403391 2255824 54 18342178894695441184 22907989 373 9361076526986151210 23557571 272 17168413926770761957 23559900 14 18409724045889863601 23845131 108 17907008835277677889 31174 14 18409449154760128119 3178227 256 18336836389503444816 4340502 62 18125725827521884425 458136 41 18265617752538361716 474 4 18126847337503366849 5309563 4 18266736892140287170 59755656 520 17979634860075194412 621550 34 18261386814825924061 633830 44 17914910948042854437 6443956 14 18265337209537645817 6669772 16 18341057436554871076 7097593 13 18271536282023353497 81228 2 17186130104473978680 8272917 22 18341898510798841609 84936 31 18262804085134597573 9777508 108 17261027139650469800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.99 8.37 4.79 1.45 9.85 3.9 -0.53 -1.86 2.43 -8.52 0.44 1.44 -0.21 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.484 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.34 10 0.36 11 0.12 12 -0.15 13 -0.14 14 0.12 15 0.18 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.57 25 1.08 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.34 30 0.37 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.63 8 -0.55 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 14 15 19 20 22 23 rings 6 6 7 10 14 15 16 rings 6 9 11 12 13 17 18 rings 25 0 0 0 0 0 0 0 1 8