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01122BB700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.6274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821731632940502517 10554248 39 18198889349415542238 10622 236 12678089738854678100 10906281 52 18333455352002431806 10939801 23 17531253902430509436 10981352 41 10881405357036971740 11273773 42 17917716777653036705 11297750 10 17317879158250187566 11475781 23 17917428774694949968 11823591 26 18410849975824573386 1200032 147 18335424556322512682 12342043 65 13408169862350299592 12838862 33 18341034277147595184 13383668 362 12397453813220766245 13673619 4 11024106547120919219 13685833 64 8790881891159044694 14294032 229 18336270153578619775 14347332 77 11383569879737942418 14428016 204 18186803582322521005 14565420 104 18186800249243809346 14617042 71 18341054022135784169 14931854 50 17632861914545442088 15064981 194 17986684851158805601 15183329 4 16343713127392304814 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17689156033709957002 3918712 181 18342733057584385384 3986486 107 17489318486113327828 4073 2 18335141982314618139 4169191 19 18408604726379664733 42767 28 17060617819378114282 439807 62 12031790266495803285 4403749 210 18259987081459460267 465052 167 8502366762997053483 5104073 3 12830076364922419109 5385378 56 18335137566771505650 54039377 194 9295296058269992552 543368 44 18273211985605532137 54583773 228 18341324566646657711 5470011 282 13614234914777875168 5718773 13 9367349231979242988 5758199 1 18412263935050837595 59682541 52 16558758888792039502 6327066 14 18411698824702674638 6438161 24 11312054322987919972 6697151 62 17105908653986021951 6712543 237 15574434315054996897 6898599 12 17845646079337702991 7970288 3 9799696995568085716 9961470 85 18055065729653663976 9962374 69 10954039107820660833 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 24.55 3.02 1.49 6.62 2.25 -0.28 -27.57 -2.73 -1.02 0.07 -1.44 -0.8 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1194.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 60 93 77 51 81 9 105 79 30 110 35 55 84 49 58 97 69 25 56 90 43 22 6 65 100 106 31 75 94 39 41 104 7 103 108 44 54 111 36 73 47 57 74 15 48 71 96 70 26 82 91 95 28 86 10 29 52 42 72 102 85 27 46 24 21 38 53 50 78 40 12 80 18 89 83 107 33 66 101 92 8 11 14 109 63 64 62 68 34 32 5 23 19 45 61 88 87 17 59 16 99 4 67 76 3 98 37 2 13 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.56 10 0.1 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 0.31 17 -0.14 18 -0.15 19 0.2 2 -0.57 20 -0.15 21 0.42 22 0.16 23 0.4 24 -0.15 25 0.17 26 -0.15 27 -0.15 28 0.14 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 0.37 7 0.37 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 6 1 3 6 7 8 9 rings 6 10 11 12 13 14 15 rings 6 4 16 17 18 20 22 rings 6 5 23 24 25 26 27 rings 28 0 0 0 0 0 0 0 1 3