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-0.063 1.7828 0.999 0.345 1.2064 -2.1283 -1.7504 -0.0969 1.144 1.0444 -0.1972 -2.1732 1.5576 1.9764 -1.169 2.2355 1.061 -1.3376 -1.9625 0.0967 -0.3894 2.1414 -0.6266 2.6091 1.2165 0.4766 1.2415 -0.5631 -2.9157 -1.5115 -2.6293 1.0693 1.6399 1.8834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C769600000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.3614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.927 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187925153177064312 10411042 1 17835521523309649934 10835480 77 18408318861930365005 11421498 54 17346050982256620410 11719270 70 18410570695807941410 12107183 9 17622176667795328745 12236239 1 17346607373752911929 12730499 353 18409737261409229158 13009979 54 17343226216852885810 13140716 1 18411138031371910202 13583140 156 18410013204747481975 13782708 43 17822294526664217186 13955234 65 18412546496185146362 14790565 3 18123754419904719383 14910302 57 17459192885435345815 15183329 4 9222967949758412389 15419008 42 18042388150447507069 16728300 4 17679553720487383832 16991971 28 18053388700218696766 17349148 13 14056717950686079593 17844677 252 18342185414819903821 17913733 40 18340772631955281842 19304671 126 17538244417271872821 19315958 150 18336839645742575051 19319366 153 18201717383790404982 19427546 62 18267027339503723432 20775438 99 17686864295000233117 21033648 29 17822013082390340453 21033650 10 15937830493026304551 21049683 118 18127106780188815242 21049683 271 18190474779229651526 21703447 108 18191583051662146738 22149856 69 18264796349323578811 22393880 68 17605278385452770195 23559900 14 18263360283768623099 23572383 38 18113623374344385563 23845131 108 18337670944393339626 249999 5 18412262805643913010 3178227 256 18411144645267631138 32027 91 18045218229016852147 4015057 19 18265889160691758381 4073 2 18334022683592550739 4144715 1 18261683558806978353 4403749 210 18121494919573440192 474 4 18342740758217516816 5104073 3 18261116223422682689 5309563 4 17979075981582010230 6376802 90 18040996203524070249 6695519 79 18198357327811581739 6697151 62 17975671919267492495 7399639 24 18334010579857603100 9777508 108 17908142432145696994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.43 15.35 5.18 1.34 17.07 5.79 -0.04 -6.75 0.84 -10.04 0.12 2.22 -0.26 2.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1305.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 7 51 56 38 24 13 54 2 23 45 8 41 26 58 63 36 62 11 33 43 47 9 61 12 29 30 31 57 50 53 60 4 48 10 22 52 42 46 19 5 34 27 55 6 20 32 37 40 59 18 25 39 21 49 28 44 16 35 14 17 15 3 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.36 10 -0.2 11 0.59 12 0.41 13 0.37 14 0.37 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.84 7 -0.62 8 -0.07 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 3 4 5 12 cation 3 5 7 11 cation 6 17 18 20 21 22 23 rings 6 19 24 25 26 27 28 rings 6 4 6 13 14 15 16 rings 6 5 7 11 12 17 18 rings 31 0 0 0 0 0 0 0 1 1