6921600 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 8 8 8 7 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 4 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 7 30 13 32 15 33 5 6 16 17 9 10 18 7 19 20 8 21 11 12 22 23 24 25 26 27 13 28 14 29 15 15 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 7 1 8 6 21 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 0.9083 -2.975 -4.6667 3.0739 4.0972 1.6716 0.7132 -0.7282 5.4715 3.9507 -1.1883 -1.5572 -2.5178 -2.8865 -3.3667 3.2453 3.1901 3.9037 1.5197 1.5583 0.9252 6.2519 5.6856 5.5485 4.8009 3.9191 3.0553 -0.5417 -1.1946 0.2065 -3.5429 -3.9409 -4.7666 0.9315 -2.1923 -0.3002 0.4678 -0.3593 0.0541 1.0043 0.6516 0.2103 -1.7993 -0.6185 1.6064 -0.9438 1.2812 0.0062 0.4533 1.4499 -0.2794 0.0652 -0.9609 2.0369 -0.3584 0.1758 1.2531 -2.3972 -1.8769 -2.276 -1.3633 2.6023 1.4505 2.0255 -2.173 -1.2627 -1.8663 -0.4909 0.641 -0.0058 0.6903 0.2611 -0.4545 -0.162 0.3774 0.2255 -0.465 0.4018 -0.1958 0.6709 0.3724 -1.0214 0.2808 1.766 1.3459 -0.1264 -0.1515 0.8941 -0.6966 0.7036 0.5733 -0.8669 0.6364 -0.9201 0.6387 -2.2955 1.1136 -0.5868 0.719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00699D8000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.8254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18341894129911503598 11543360 7 11314321541860726784 12119455 92 16056876909993000421 12251169 10 18343864420219414920 124424 183 17632290168493593473 13214271 11 14117799132991995857 13675066 3 18260551134311666921 14123260 362 11311767436436812450 14252887 29 18113902633186218578 14341114 176 18202287996213363512 15219456 202 17059786511293902188 16945 1 18129119925749392621 17804303 29 18343023267874962536 17834072 33 18335986449946035172 1813 80 17603595084383680718 18186145 218 13262402150567229676 19422 9 18408886239572542440 200 152 16298380249983448192 20281475 54 18408599254337543806 20361792 2 17240483598150789268 204376 136 14692567741042395284 20645464 45 17346602967406350109 20671657 53 16008748000764450980 20871999 31 11891326569679032631 21524375 3 11384115250015512412 21650355 55 18272650177522853913 21673915 165 18411134736546438338 22079108 93 12751232644941451311 22485316 2 18335415743038681400 2297311 6 17988374706252634180 232386 152 18411705421387280557 23402539 116 17989198236346206317 23559900 14 18342165722073267512 2748010 2 17982477918282277461 42 15 18410577270854186760 77779 3 18343300349717132600 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 286.1 9.63 1.64 0.94 8.57 0.56 0.3 2.28 -2.7 -0.7 0.08 0.06 -0.19 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 579.412 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 24 33 32 22 9 10 27 29 6 12 31 21 11 34 30 18 26 28 23 4 20 2 13 8 15 25 5 14 7 19 17 3 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.08 16 0.45 17 0.45 2 -0.53 28 0.15 29 0.15 3 -0.53 30 0.4 31 0.15 32 0.45 33 0.45 4 -0.91 5 0.5 6 0.5 7 0.42 8 -0.14 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 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 5 9 10 hydrophobe 6 8 11 12 13 14 15 rings 15 1 1 0 0 0 0 0 1 10