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-0.9238 0.4083 -0.1028 0.5714 1.7186 0.2875 -0.0018 2.2669 -2.5046 0.4308 -1.1543 -1.5246 -0.0986 -1.6773 -0.9239 -1.5883 1.2598 -0.5658 -1.0208 0.4474 0.6776 -0.0758 0.2291 -0.4833 2.4135 0.5239 -0.0561 2.8401 1.6344 2.9929 -3.042 -1.8989 -3.2608 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1902D00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.2632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.007 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18260552191048370754 10906281 52 18339096959286803556 11007060 377 18113892797278678505 11135926 11 18335697205642147895 11443803 9 17988652849004591305 12643181 29 18113898282548293946 12655364 131 18196386831033542323 13140716 1 18117001202339146640 13782708 43 18131063857795795814 14068700 675 18201717370937554552 14394314 77 18338237067968903225 15021287 119 18187089459799621557 15042514 8 18187933948757915891 15183329 4 18261103084964898722 15361156 5 18411145766254011420 15392192 29 18335998506003345398 15927050 60 17903911154688095157 16067689 391 18052809545137597887 16628084 112 17969773078281909202 17627616 140 17895740799609182258 18603816 31 18059562616747674174 19301676 85 18334571348327529162 19311894 1 18042972154167349251 19958102 18 18114453531176921726 21130935 74 18131066048387508518 21267235 1 18260834770095063092 21781051 124 17605299382735120475 21814621 53 16559033748796771490 22122407 14 16845578660234814080 22311459 1 18261112967921718260 23522609 53 18196117566844792324 23559900 14 18190457349793388728 23569917 315 18336271231995576387 23569943 247 18264764359880507826 23576562 1 17023744679313030663 3178227 256 18114478789811082689 335352 9 18334015008021652180 3383291 50 18261392299056407266 340366 18 17531531004660221388 3504750 166 18201434753499432949 4015057 19 18268142243914987000 404807 14 16766227747381602398 4073 2 18263082283799918896 4408954 64 15144946514744714825 444769 64 18408608058683150627 6138700 20 18335417958835916647 6376802 137 17917714647074795649 70251023 43 17254278337395446027 9896288 288 18201168685419323307 99344 41 18059856134490883742 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.85 19.51 3.92 1.49 25.64 2.04 -0.11 1.1 -0.69 -2.55 -0.57 -3.36 0.53 -2.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1533.375 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 14 5 4 12 16 8 13 11 15 2 6 10 1 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.08 10 -0.15 12 0.05 13 -0.15 14 0.04 15 0.26 16 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.11 31 -0.15 32 -0.3 33 0.28 34 0.28 35 0.15 36 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.27 5 0.03 50 0.15 51 0.15 52 0.15 7 -0.15 8 -0.2 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 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 1 14 21 29 30 rings 5 4 6 7 8 9 rings 5 5 22 24 31 32 rings 6 12 18 19 25 26 28 rings 6 17 20 22 23 24 27 rings 6 6 7 10 11 13 16 rings 34 0 0 0 0 0 0 0 1 1