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NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.4109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18262228929327719869 10554248 39 16558205825837931646 10625338 131 18410006624878949936 10673678 19 18341336617312663582 11007060 377 18335428980286605075 11409948 41 15697178257906218292 11409948 8 18261407646529945385 11411753 3 18267606726577763318 11621639 254 18200866371356166935 11973864 196 18114167684772798141 12013929 29 17910960132846038265 12342043 65 7997691965684252974 125118 31 18335986449982822076 1361 87 13182443521658979469 13668630 136 9583519802185122774 13782708 43 10953733435167191134 14251757 52 18408884027421733816 14394314 77 18337679624865409117 14556957 393 16343157882235771240 14565420 104 18260264140671857010 14598715 104 18342170098523291640 15152005 77 8574125252336879137 15320295 198 18058170703788642896 15400415 2 18188215316741038059 16994733 274 18260830397195448337 17686467 74 18333734650701951795 17852330 31 17240202118937426986 19302320 297 18186805824744400980 19304144 158 18342460382510191807 19438510 23 18113338608853053547 195137 95 18411694405429370432 20058555 10 18411140225066152184 20511986 3 18335699425175414766 20691028 202 18409168844136305718 21033648 29 18333171661002139459 21130935 74 18186804655943954811 21298829 104 18334300855064067165 21424621 283 18260832604777535418 21585482 111 18340207501240609968 21781051 124 10881404205985788928 21781055 127 17895197741062090780 23569914 2 16842447324444283280 23569943 247 9077191421420789828 24771293 8 18336543945359433028 2748736 6 18410851101364188420 3711267 37 18059301955203650601 3862424 121 11098401575103506528 3918712 181 18411976923561336577 393628 179 18409721889906049165 4073 2 17749686116456970603 44249763 50 18059009609379590886 4616759 239 17458355165207119753 474113 269 7853562471678417817 49967989 163 13182729382003430285 5104073 3 17822009817761983138 5265222 85 18343584062562565975 563151 248 14634868690863107720 5718773 13 9583515404296646335 5937810 71 17846226514588322041 6289498 60 18408604790408691928 636775 72 18410293661353057137 636775 8 8646496241320386904 99344 41 18409448106978641908 9980921 177 18187917336758306626 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 29.02 4.4 1.09 5.54 1.64 0.01 31.3 -4.05 0.19 -0.57 -2 0.39 3.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1335.673 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 27 12 35 23 25 30 15 13 31 21 28 24 34 4 14 2 33 9 17 26 11 32 20 22 18 10 29 19 6 7 16 1 3 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.36 10 -0.14 11 0.08 12 0.28 13 0.28 14 0.05 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.43 25 -0.15 26 -0.15 27 0.54 28 0.54 29 -0.15 3 -0.28 30 -0.15 31 -0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.49 50 0.15 6 -0.34 7 -0.34 8 0.29 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 5 3 6 7 24 28 rings 6 1 2 9 11 12 13 rings 6 10 19 20 21 22 23 rings 6 15 25 26 29 30 31 rings 6 9 11 14 16 17 18 rings 31 0 0 0 0 0 0 0 1 3