40600 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 16 16 16 16 8 8 8 8 8 8 7 7 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 2 2 2 2 3 4 5 6 11 11 12 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 26 5 7 8 15 6 9 10 16 27 28 37 38 23 27 24 28 15 17 19 16 18 20 21 22 18 29 30 25 31 26 32 23 33 24 34 25 26 35 36 1 2 2 1 1 2 2 1 2 2 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 17 13 29 18 14 30 3 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 2.0829 -2.0545 7.0949 -7.1062 1.4324 -1.3951 0.9932 3.2386 -3.1847 -0.9857 5.9813 -5.9968 1.8334 -1.8578 2.6907 -2.6842 0.3843 -0.3905 2.3575 -2.3829 4.0723 -4.0683 4.5964 -4.6095 3.7389 -3.7667 6.4441 -6.4578 -0.0772 0.0657 1.7045 -1.7419 4.7624 -4.7453 4.136 -4.1773 0.5162 -2.0198 2.6284 -2.6083 -1.1801 1.2471 2.6192 -2.5065 2.8374 3.5085 -3.5179 -2.8402 -0.6579 0.5968 -0.0867 0.0842 1.0021 -1.0057 0.0655 -0.0507 -1.3655 1.3422 0.812 -0.8345 -0.4668 0.4251 -1.5555 1.5134 -0.879 0.8734 0.2643 -0.2516 -2.2259 2.2012 1.6425 -1.6668 -2.5562 2.4991 2.2675 -2.2655 0.1539 -0.0426 -1.8444 1.7666 -1.3442 1.4481 1.093 0.1432 0.0501 -0.9987 0.6425 -0.692 0.5535 -0.597 0.3946 -0.3703 0.5276 -0.5748 0.7426 -0.8543 0.4246 -0.4016 0.6136 -0.6593 0.7727 -0.8856 -0.4207 0.359 1.4924 -1.5417 0.8692 -1.0319 0.3025 -0.2287 0.9227 -1.0895 -1.4142 2.1719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009E9800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.181 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11405975 8 18337946900077956161 11578080 2 17557968813105236241 12553582 1 18263902407304014254 12633257 1 18412541020507785117 12788726 201 18057596573591731792 13140716 1 18336545014721854003 13914758 101 15554171371926928435 14020679 6 17967254204273900579 14341114 176 18409164428435522261 14617045 38 18334576806924279506 15183329 4 18410849932505258343 15238133 3 17561367279525812009 15475509 8 18200603492796478564 15537594 2 17894622643612295914 17492 89 18119523490798423634 18608769 82 17676496063885525395 19319366 153 17603862252846148674 20286276 3 18121218941896496138 21033648 144 18265314265928184101 21033648 29 17631430389546197162 21133410 127 17606102129762893765 21133410 171 16969077008705593234 21267235 1 18410012109029855940 21781055 127 17843991202837580669 21792961 116 17968386628853165946 221490 88 18263641943434111346 23559900 14 18340475764068820848 23569917 315 18342740750161092943 23622692 88 18408882927878457517 249057 3 18410572894245614884 3004659 81 18335136484687147148 3178227 256 18261117327250155801 335352 9 18410851066408305919 350125 39 18335134250940741125 3633792 109 14404914522616759311 4073 2 18115303509852961482 44062 13 18340484564462650254 5104073 3 18263351658957172729 5265222 85 18334866060376913950 59755656 215 18341895143660682406 59755656 520 18413386519449065303 9709674 26 18045494467995412034 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.45 16.55 3.33 1.3 0.17 0.07 0.03 0.09 0.31 -0.05 -0.13 -0.02 0.02 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.99 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 7 28 21 23 20 12 15 22 9 30 16 24 31 5 27 3 13 19 25 6 10 18 26 14 29 2 4 8 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.49 10 -0.65 11 -0.48 12 -0.48 13 0.03 14 0.03 15 -0.01 16 -0.01 17 -0.18 18 -0.18 19 -0.15 2 1.49 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.18 25 -0.15 26 -0.15 27 0.57 28 0.57 29 0.15 3 -0.27 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.5 4 -0.27 5 -0.68 6 -0.68 7 -0.65 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 7 8 anion 4 2 6 9 10 anion 6 13 15 19 21 23 25 rings 6 14 16 20 22 24 26 rings 28 0 0 0 1 0 1 0 1 1