25161713 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 8 8 8 8 7 7 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 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 15 17 14 6 6 12 13 14 24 8 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 35 36 37 38 15 16 18 39 18 19 40 20 21 22 41 23 42 24 43 24 44 1 1 2 1 2 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 1 1 2 1 1 2 1 1 1 2 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 38 39 40 41 42 43 44 0.5119 3.5302 -6.5351 -5.4349 3.3794 -5.4619 2.5539 4.0745 2.0253 4.7881 2.7187 4.725 2.6527 2.9076 1.5626 1.1288 -0.6054 -0.2792 -1.8404 -3.0459 -1.8349 -4.2459 -3.0348 -4.2403 2.1828 2.1011 4.5124 4.2875 0.9532 2.1036 5.8456 4.3955 2.2236 3.7512 5.1443 5.3652 1.609 3.1161 1.7473 -0.9574 -3.0829 -0.9165 -5.1659 -2.9927 -0.9633 -1.8021 0.5796 2.407 -0.25 1.1841 2.4705 2.5796 2.6098 1.2385 1.7774 0.2672 0.2659 -1.2866 -1.8197 -3.0835 -1.6882 -2.9979 -0.9578 -1.6085 0.4027 -0.8989 1.1124 0.4616 1.5472 3.282 3.1312 3.1808 2.3773 3.6648 1.4498 0.754 1.9958 2.115 0.7103 -0.5917 -0.0476 -0.2247 -3.9587 -3.8025 -2.6673 0.9445 -1.4384 2.1711 0.229 1.3138 -0.0974 0.4208 -0.4362 0.1417 0.6806 0.8128 -0.7483 1.0064 -1.8254 -0.1745 -1.6077 0.386 0.1361 -0.1909 -0.0417 -0.3063 0.0049 -0.2575 0.3127 -0.2124 0.358 0.0954 1.1384 1.2659 -0.0265 1.7068 -0.7468 -1.0416 1.2094 1.9089 -2.7809 -1.9568 -1.0831 0.0641 -1.6166 -2.4733 -0.3297 -0.553 -0.5002 0.5241 -0.4224 0.6013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017FEFF100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.605 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17691406304557333382 11370993 70 18341047535879897072 12107183 9 18337094762230709736 12173636 292 18196090168878581111 12403259 118 18115027536054324731 12422481 6 17822000974365973429 12633257 1 16588021359313795664 12769317 202 18341321202553348633 12778500 126 14418405543048379029 12925494 130 18338237038843297929 13140716 1 18408601470060848171 13583140 156 17168693249910867291 13878862 14 18043509660997889573 13965767 371 18188472675654833392 14251764 38 18124594438261982004 14251764 75 18267882729343827465 14528608 73 18342736312994729463 14790565 3 18342177786794404081 15238133 3 18335423517309646348 15420108 30 18198603610575529642 16760501 71 18410580570206858281 17810953 82 18409731746381181109 17834072 32 18412825798066654019 17980427 23 18128509670773361870 20715895 44 18339357462138784641 21033648 144 18260536857829890911 21033648 29 18200020876398857968 21298829 104 18412546487701213345 21304253 335 18409166640723098316 21864079 5 18341331179646488503 22149856 69 18198364922242221139 23227448 37 18200028589516926207 23558518 356 17973722768819857450 23559900 14 18198062478412660039 245318 6 17970078926723161181 335352 9 18411982460432972750 338550 245 18335985375550336901 3472631 163 18202562895310099501 34797466 226 17632864131349576429 3680242 22 18337955584443923625 474 4 18187089450955913835 5104073 3 18333735698078003651 513532 50 18131078108571241494 6328613 192 18190466155135897796 7064713 232 18336262439695562652 7832392 63 18337669840982000110 7970288 3 8934734287567095824 8509985 295 18259981574561838944 9981440 41 18336827605994995115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.47 11.89 3.49 1.08 12.95 0.53 -0.31 -8.03 1.42 -1.21 0.17 -1.33 -0.37 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.843 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 43 48 45 3 5 8 21 35 7 14 42 15 29 44 41 47 39 25 24 33 12 11 36 40 37 34 28 46 38 13 20 16 18 17 30 31 26 4 19 10 27 9 23 6 32 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.28 12 0.3 13 0.3 14 0.71 15 0.05 16 -0.15 17 0.09 18 -0.15 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.13 3 -0.52 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 15 16 17 18 rings 6 19 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 1