102669 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 45 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 10 12 8 15 16 10 12 30 6 7 9 10 8 22 23 11 24 25 26 27 13 14 12 28 29 17 31 18 32 19 33 34 20 35 36 21 37 21 38 39 40 41 42 43 44 45 2 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 6 7 9 10 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 39 40 41 42 43 44 45 0.2158 -2.3027 3.3536 -1.0288 -0.4009 0.9188 -0.4472 2.1238 -1.5783 -0.3474 -1.6587 -1.69 -2.4483 -1.7631 3.4456 4.5221 -3.5153 -2.8302 4.6902 4.4474 -3.7064 0.9658 0.8995 -0.4496 0.4122 2.1448 2.0824 -2.5952 -1.6198 -1.0343 -2.3437 -1.0976 3.4285 2.6262 4.6398 5.4373 -4.1979 -2.9796 4.62 4.8014 5.603 5.429 3.7451 4.1822 -4.5374 0.5845 3.8458 -0.5265 2.1887 0.1259 -0.6772 1.0987 0.2517 -0.8652 0.9727 2.0153 2.7831 -0.9142 -1.7045 -1.4719 0.3553 -1.8126 -2.6028 -2.3358 1.346 -2.6568 -1.2813 -1.3789 0.5659 1.7753 0.8943 0.89 1.4558 2.7367 2.7175 -0.2809 -1.6805 -0.9659 -2.194 0.8978 -0.222 -1.8554 -3.2596 -3.1763 -2.7578 -1.7914 1.8127 2.1629 0.8583 -3.3561 2.1599 0.1244 -0.2596 1.0917 -0.1477 -0.2202 -1.3477 -0.1722 -0.1585 1.1345 -1.2727 0.0235 0.9256 -1.2522 0.8544 -0.2746 0.9158 -1.262 0.74 -1.4241 -0.1781 -1.1357 0.6201 -2.3055 -1.366 0.713 -1.0518 -1.3649 -2.0968 1.9598 1.7996 -2.1097 1.8277 0.8399 0.672 -0.4415 1.7596 -2.1139 1.44 -0.2649 1.0008 -1.5665 -1.2303 -2.3686 -0.1858 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001910D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.2239 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17899695949656425780 10764073 3 14471958334767994959 11578080 2 18200016477936349161 12422481 6 17979105724524986611 12553582 1 18269833284335269926 12643181 29 17764873490615778798 12714826 92 18202562882362043170 12788726 201 18409736165881072443 12916754 54 18260268521574928022 13004483 165 18410288133898802775 13134695 92 18123183765439306855 13544653 18 18335421330385393310 13583140 156 17774138134298389610 13681431 1 17828756580113009149 13911987 19 17390811203370673508 13955234 65 17401772316566982603 14178342 30 18192694662914526090 14251757 17 16154535627235075814 15099037 8 18334008359623540594 15375462 189 18270121352208014610 16945 1 18267882609273731053 17492 89 18336264561895378922 1813 80 18126864899734689119 18222031 100 17702942685513838343 19765921 60 17338987547840521529 19784866 135 18410848850453510315 200 152 18114462370277430878 20600515 1 17272314575580713759 20645476 183 17978216171698410417 21029758 27 18197788910348863439 21330990 113 17058958664974501718 21524375 3 17975128734568807773 22112679 90 18053412012841164709 22907989 373 18412542093822679565 23419403 2 17416665003748351601 23558518 356 18187650167805955386 23559900 14 18337376168118535002 23598288 3 18342452600123896950 312423 11 18187091633326840646 352729 6 18056197964657132342 4340502 62 17838061399427655185 5104073 3 18263630785541717034 53777708 50 18334016056394520862 58051976 100 18262802835510097814 7164475 11 18408882932484758390 7615 1 18114177506813967246 81228 2 18262783125831297425 9981440 41 16913663533740323834 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 410.47 7.85 3.61 1.47 9.55 2 0.12 -5.17 -0.62 -2.99 -0.05 -0.16 0.13 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 852.236 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 232.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 10 31 19 11 26 29 8 21 2 7 27 24 20 25 28 18 5 23 9 3 12 4 6 13 15 14 30 16 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 0.57 11 0.06 12 0.57 13 -0.15 14 -0.15 15 0.27 16 0.27 17 -0.15 18 -0.15 2 -0.57 21 -0.15 3 -0.81 30 0.37 31 0.15 32 0.15 37 0.15 38 0.15 4 -0.49 45 0.15 5 0.2 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 6 4 5 7 10 11 12 rings 6 9 13 14 17 18 21 rings 21 1 0 1 0 0 0 0 1 3