73210 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 8 13 9 21 11 23 12 24 10 28 14 8 10 14 9 11 12 12 15 16 15 25 17 18 19 26 20 27 22 29 22 30 31 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 0.9443 -0.8493 -3.5561 -4.473 -2.7175 -0.2143 -0.8551 -0.3903 -1.2968 -2.2266 -2.6675 -3.1312 1.8689 0.1227 1.5461 3.2744 4.2747 3.6102 5.6023 4.9377 -0.6517 5.9337 -3.9628 -5.1231 2.2697 4.0552 2.8564 -1.9962 6.3775 5.1964 -0.291 -1.5936 0.0984 6.9672 -3.1025 -4.4634 -4.6687 -5.0321 -6.1837 -4.7043 -0.4817 -2.5105 -1.9966 0.5989 2.6849 3.4216 1.1493 -0.164 -1.2231 1.4138 -0.9631 0.3526 0.5507 2.2467 1.8527 0.0973 0.9035 -1.1399 0.4752 -1.5682 -3.1691 -0.7606 -2.4374 0.6671 2.6569 1.8623 -1.7867 3.3313 1.1014 -2.5298 -4.1816 -3.2368 -2.6434 -1.0945 -2.7979 -1.6297 -3.2629 -0.2852 0.8715 1.4766 -0.0624 -0.1601 -0.1724 -0.0835 0.0164 0.0766 -0.0212 -0.0661 -0.1167 -0.0266 -0.1224 -0.0774 -0.0191 0.0334 0.0333 -0.0125 -0.5616 0.5427 -0.5554 0.5489 1.0887 -0.0001 -1.4656 1.183 0.095 -1.0236 0.9852 0.0498 -0.9873 0.9826 0.8884 1.642 1.688 0.0041 -2.0384 -2.0087 -1.3395 1.7149 1.0129 1.7892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011DFA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.9273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342735251985008535 10411042 1 18267583696819982719 10616163 171 18410577293010024878 10622 236 16838519975768105079 10693767 8 17697294572272386063 10906281 52 18269294450775624740 1100329 8 18411422838689082025 11045515 52 18040996228740896180 11578080 2 17416677158426502944 12107183 9 17687178691459540018 12236239 1 17894634725497542084 12553582 1 18408595985614113674 12633257 1 18272095993291728553 12788726 201 18339644417514825464 13140716 1 18339930424008937825 13540713 5 18055644056269641877 13862211 1 18411416202790159391 14790565 3 18266747878640685361 14866123 147 18411420618244042843 15196674 1 18411699928292907308 15209289 33 18408603677774141587 15420108 30 17913776020989877457 16752209 62 18335968818530226770 16945 1 17545604912974188721 17492 89 17980756361771872503 17804303 29 18343302599705287936 19141452 34 18201722855573276991 19591789 44 18408602539349130987 20028762 73 18200875179775739919 20510252 161 18270681935755807872 20775438 99 16688192581143958695 21236236 1 18341895216606424431 21267235 1 18336274461625268650 22950370 63 18410576205976577812 23366157 5 17971469852256743844 23402539 116 18342452651367975398 23559900 14 18341046415447593760 25147074 1 18197791088266456709 2748010 2 17907018370806545317 3004659 81 18259983769696341670 3178227 256 18336563659496756953 335352 9 18411698786296058005 34934 24 18339921507482822759 350125 39 18409169891934817481 4214541 1 18410011005708479652 5104073 3 18342457096732824368 559249 180 18189611640941991210 59755656 215 18268711619149799103 7226269 152 17703232815118695561 9709674 26 18123184872865629082 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.69 11.14 3.19 0.86 9.39 0.09 0.02 2.41 0.22 -2.17 -0.16 -0.5 0.38 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1007.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.08 11 0.08 12 0.08 13 0.05 14 0.47 15 -0.14 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 -0.15 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.45 29 0.15 3 -0.36 30 0.15 34 0.15 4 -0.36 5 -0.53 6 -0.57 7 0.09 8 0.08 9 0.08 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 1 7 8 13 14 15 rings 6 16 17 18 19 20 22 rings 6 7 8 9 10 11 12 rings 24 0 0 0 0 0 0 0 1 4