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-2.2974 2.9406 0.9767 2.4736 2.2819 -2.3635 0.5748 -2.3403 0.5998 -1.4851 -1.7385 -0.4969 2.7314 1.7803 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04070BC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.9088 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894921732059911684 10291535 26 18202009832540244227 10554248 39 16056614131910996732 10763959 59 17846218904164683920 10835480 77 18273495672226734276 10906281 52 18340217344824760340 11823591 26 18040710325973889751 12166972 35 13829835920833042625 12422481 6 16805870815631131170 12616971 3 16370731456691918246 12895837 130 17989208165846351461 13690498 29 15768911611038805901 13782708 43 8574714585761644132 13911987 19 15051731988936675005 14556957 393 14476968916798531378 14904525 67 18266459987837760364 14950920 106 15141258645244603357 15021287 119 15864069905621686262 15064986 96 14491017286820251449 15183329 4 17632856400144946272 15326921 28 17604696769270768069 16993427 108 16084494611317662579 19304671 126 17910387295572005869 19438510 23 18343025454134713851 21033648 144 18130506345202789589 21033648 29 18114750313585873837 21304303 64 17131567076163002315 21424621 283 18336546014863749489 21756936 100 18333731321453548131 22288116 15 12607408797276858680 2303208 19 10953451947590226942 23522609 53 16733564805211203558 2838139 119 17774445970945612216 312425 54 17967525788642457314 4073 2 18409171034907541786 4144715 1 18117287059010128754 4339292 15 9439404593104058668 445580 182 17240203235348990720 474113 269 14057297454055604825 484985 159 14563093710253482867 4938544 92 18260832634820798162 504579 68 13901918791112073244 5104073 3 18260548922720547242 6009941 240 18409167732045718312 6058803 2 16590581112805094630 6081469 158 11097855237803725043 6691757 9 17822007648618713011 6697151 62 17627246563225054102 7226269 152 18411420591978145984 999808 66 11818992980731538176 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.85 21.12 3.07 1.92 30.07 0.92 -0.28 -20.34 -3.64 -4.86 -1.02 -0.95 0.22 2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1252.663 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 59 10 76 38 71 51 64 14 55 43 65 46 25 48 56 67 33 52 57 19 6 60 4 26 37 34 7 24 21 61 11 30 75 15 29 66 17 8 41 72 2 45 68 77 12 9 49 35 36 53 58 31 13 28 32 5 44 39 54 74 16 23 69 40 73 18 50 47 63 27 42 62 20 3 70 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.56 10 0.3 11 0.3 14 0.54 15 0.09 16 0.39 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 0.41 27 -0.15 28 -0.15 29 0.16 3 -0.17 30 -0.15 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.6 7 -0.62 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 1 4 8 9 10 11 rings 6 20 21 22 23 24 25 rings 6 5 15 16 17 18 19 rings 6 7 26 27 28 29 30 rings 30 2 0 2 0 0 0 0 1 2