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-3.8014 -0.5569 0.4529 2.2724 0.5281 -0.5925 1.75 -0.196 2.1454 1.4293 0.0968 1.8251 1.5289 3.029 2.0774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396564E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 131.4821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18266457800743494184 10169797 241 17977699458239490851 10258939 38 17202482380530165799 10985338 8 16341741556889084681 11136131 41 18261955155174578163 12422481 6 17895198787726069960 12788726 201 17759258670387005652 12988421 55 18335972129849909149 13140716 1 18408890602832612766 13540713 5 17986088761675455527 13692114 37 18334023799830808931 14565420 104 18341058419469742521 14955137 171 17763470508718150719 15439362 3 17900509347468505853 15448158 71 18271808974008968469 15684973 49 18128257998590062740 15927050 60 18413113848828491551 16090146 7 18190450739674787821 16096371 109 18338518508643508521 16114785 44 18269560614262873883 17913733 40 18336267842975703173 18393751 57 18408609175496570677 19319366 153 18342176618362995161 20505436 4 18059856143312569733 21033648 29 18339938076871110436 21133410 38 18341317925345888423 21639891 77 17543344312251034599 21756936 100 18272650186097107229 22889206 1 18266176141078467570 23191077 185 17702944726219428893 23559900 14 17608949581942675253 24180151 40 18266158686648225067 249999 5 18266746774907137761 255183 313 18334857242418866653 283562 15 18267575996022710215 3380486 145 16691315211139839734 4144715 1 18124032601628672216 469060 322 18260265287786639685 563151 248 18186798106566357360 563151 74 18337962186468163681 57527293 21 16588604113825831309 6058803 2 17537167217703780140 6086070 43 16056876966645382864 6673363 416 17187294461846206990 6679774 75 17822306656295634314 6691757 9 18263349443371420684 6695519 79 18124631684808951339 6697151 62 17396683304369873679 6703917 75 18192460569605925740 9896288 288 18265618856313594483 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 778.89 16.57 8.04 1.95 2.03 19.27 0.88 -29.36 -10.53 0.59 -4.02 -0.98 -0.51 -1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1687.669 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 424.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 19 23 20 24 6 25 18 17 22 14 27 29 7 12 28 5 4 11 8 15 9 3 2 16 10 26 13 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.68 10 0.27 11 -0.18 14 -0.33 15 0.45 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.41 21 0.28 22 0.57 23 -0.15 24 0.06 25 0.26 26 -0.15 27 -0.14 3 -0.56 30 -0.15 31 0.08 32 0.28 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 0.28 4 -0.36 40 0.28 5 -0.36 56 0.15 6 -0.81 61 0.15 66 0.15 67 0.4 7 -0.66 72 0.15 73 0.15 74 0.15 75 0.15 8 0.05 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 23 26 30 31 rings 6 27 34 35 36 37 38 rings 6 3 24 28 29 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 40 1 1 0 0 0 0 0 1 1