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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.3287 -2.9785 0.2867 -5.2894 -5.6113 6.1923 -1.812 -0.9003 0.492 1.2088 -3.1045 -1.7741 -1.124 -3.2127 0.3184 2.6876 1.3175 -2.0976 2.747 3.4041 -4.3286 -3.8061 2.7827 3.391 4.5244 -4.3073 4.5058 5.1592 -0.7347 0.3866 -1.7242 -1.4493 -1.0443 -1.6989 -3.8274 0.7437 0.8441 1.3362 -2.7185 -2.6252 -1.1906 2.7515 3.2994 -4.8104 -3.8839 -3.1866 2.1156 2.5519 3.8015 -2.7533 2.9684 0.8491 4.999 -3.9317 -3.6982 4.9607 -5.915 0.0906 -0.2132 2.1297 -0.0598 2.3761 0.1011 0.1572 -1.0629 -0.9308 0.3314 -0.3416 -2.2571 1.3861 -1.8333 1.6068 0.4785 -2.2069 0.4061 -2.0792 -0.8523 0.4565 -2.7767 0.7849 1.6276 -0.9671 1.9185 1.5196 0.2102 -1.1522 -0.8187 -2.4488 -3.1705 1.2796 2.2947 -1.9286 2.3829 -3.0626 -2.4364 -0.3763 1.354 0.4524 -2.022 -2.9903 -2.4518 -3.7925 -2.8228 0.1591 1.8288 0.6132 0.6895 2.6233 2.9226 -1.9274 2.5007 2.1369 2.3856 1.9091 1.2721 1.8253 -1.4984 -0.4983 0.752 1.6437 -0.2983 -0.0426 -0.6794 -0.0879 0.4132 -0.4254 0.3311 -0.0259 -0.1796 -0.6239 -0.4311 -1.8055 -0.9439 -0.3654 0.0704 1.0164 -2.1363 0.0845 0.365 0.4626 0.8138 0.9919 1.0436 -1.763 -1.5038 0.0841 1.4179 0.1301 -0.9304 0.4689 -0.9268 0.6427 -2.253 -1.9544 -2.4112 -2.0385 -0.6836 1.3061 0.6143 1.9181 -2.7363 -2.3713 -2.509 2.0873 -0.0305 -1.5149 0.5365 -0.3823 1.3368 1.2804 1.5491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000166F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.002 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18411991260314631359 10906281 52 18187661214667282980 11132069 177 18409452496250108550 11370993 70 18343865506619410939 11405975 8 18187368735256385840 11961588 58 13038608679331392464 12035758 1 18187656760881402577 12236239 1 17894627088776528032 12403259 118 18411417353683243082 12403814 3 17821727247689132117 12422481 6 18410289182092219874 12553582 1 18338817691685769637 12616971 3 17240205442951728652 12633257 1 17530965799632769070 13140716 1 18409730621131625450 13224815 77 18340214080238301326 13583140 156 17703787063293749195 13782708 43 14707504602517032393 14178342 30 18410014359508030727 14790565 3 17978236277147951892 15196674 1 18411702114257408574 15238133 3 18337963298210864413 15375358 24 18343866614784056079 15788980 27 17168139061447545292 15840311 113 17842569448957707473 1601671 61 18410579482920970076 16945 1 18271535225482107806 17349148 13 18410285938959225838 17980427 23 18260544580555700572 1813 80 17168145624632288820 19141452 34 18407760339470540567 20511986 3 17988065713040351075 20600515 1 18409739443242339341 20691752 17 17385725806893397222 20715895 44 18267303136528939713 21033648 29 17846205674863202099 21304253 335 18340495465062994509 21421861 104 17969493819603009570 21452121 103 18272367538704814954 21859007 373 17607233273713118261 22182313 1 18116992178670497404 23402539 116 18260540156396461146 23559900 14 18271255923985864862 296302 2 16487255491226663950 335352 9 18339929199220598142 34797466 226 16415200117296645773 34934 24 18271803497455219143 350125 39 18268435809867863219 3633792 109 18199742554033994285 3680242 22 18263081024641596618 392239 28 17702945984306911914 4340502 62 18202565055451984144 460360 51 18269575899776835923 5104073 3 18334294313976731088 59755656 215 18343025441888212862 633830 44 17168153367973117174 7064713 232 18411419522683893268 9709674 26 18271251521127655487 9981440 41 18412547600619865851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.61 11.22 2.54 1.4 1.3 0.58 0.24 -2.28 -4.28 -1.81 -0.04 0.64 -0.2 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1173.076 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.34 10 0.34 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 57 0.4 6 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings 28 8 8 0 0 0 0 0 1 9