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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113621188237368907 10050765 1 18410011052669316282 10280341 67 18127962217553049384 10835480 77 18130792308710338120 11409948 41 16056057757985302548 11409948 8 18261684766267295667 11991303 11 17060328639852548007 12013929 29 17837772228033417865 12120059 9 9006490521240592065 12342043 65 10881668131979530054 12760667 363 9295293837481730119 12895836 83 18410291436707619763 1361 87 12894782713873507692 13668630 136 10663820767211495845 14020679 6 17240768431639087833 14211702 104 9079115565945834079 14216079 64 8862943875170539889 14556957 393 16486989396090420169 14565420 104 18040995103163831691 14931854 50 17846502521533574960 15183329 4 15770060522958568929 15188451 53 10735886041141455574 15198563 99 17696182986800691535 15803439 3 16845288362704122735 16126227 98 18411703218527896131 16990366 60 9366804953394032652 16994733 274 18040153985917680145 17492 89 9295293846145920658 1768 4 18342466967232646593 19303781 99 9511185093179715536 19304671 126 18131638863722650764 20058555 10 18337108943960026021 2026 5 8862936174791057393 20281389 69 18260830384210429603 20691028 202 18335422365514658037 20715895 44 18410574007370320088 21033648 29 18334016107354158970 21033650 10 14189309140401952227 21130935 74 17968098565328461171 21424621 283 18333732424690483403 21585482 111 18261672580079773037 23522609 53 17416409750269806121 23559900 14 18201727267259655062 24771293 8 18334855069276015924 25025965 108 11242792898621083361 270888 7 18409726265986794899 2748736 6 18408876335040633661 2838139 119 18410566258642910191 3411729 13 18187644639888133675 34797466 226 18060426793662408631 3504750 166 11458424640162722691 3627633 1 17761775465616012891 3918712 181 18410848833200353137 4073 2 18040160612988947059 44249763 50 17987787648410247642 465052 167 8142082078758082178 5080951 261 16515684494725773691 5104073 3 17967248672303470723 5219985 13 18408885135413227863 5718773 13 9295297140163946296 59682541 35 18187379718785351297 59682541 52 17060342877389539038 6327066 14 18411415120405835311 636775 72 18267300031431310152 6697151 62 17176838174610512819 6712543 237 14996282509599739761 6898599 12 18201152260594471791 7970288 3 9655574110652307437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 23.31 3.85 1.07 4.53 0.46 0.27 26.55 0.91 -0.73 -0.26 -1.26 0.16 3.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1214.106 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 23 22 27 4 35 39 2 13 15 25 7 38 11 14 32 12 36 29 3 28 8 18 24 33 16 6 19 20 34 30 9 17 26 37 10 31 5 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 -0.11 11 -0.14 12 -0.18 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 0.09 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.14 28 0.28 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.55 6 0.17 7 0.14 8 0.05 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 7 cation 5 3 4 6 7 9 rings 6 17 18 23 24 25 26 rings 6 3 7 10 11 12 15 rings 6 8 13 14 16 19 20 rings 28 0 0 0 0 0 0 0 1 2