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-1.7364 -0.5889 1.9966 2.1133 1.7216 2.2189 -1.7595 1.2732 -2.6819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005F8F3000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.6808 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 10100884 174 18412258471753483754 10258705 36 17773329937571420606 10577160 103 15864362367462026044 10622 236 18341331189022016901 10815517 723 18131342025295034382 10917259 128 11747208117765662622 10930396 42 15052017862825507971 11211813 128 18342460314766420598 11409948 35 18122065575891525195 11410812 94 16226314929473442022 11475781 23 10953744374855050442 11476731 50 18341891931294014534 11497681 19 18412266138622716468 11607047 403 17841418542954748048 11621639 183 15194462810337315867 12218070 45 18059856181571993591 12390115 104 10231742401473932137 12522641 126 18187937231121187700 13540713 5 18267606730993959009 13782708 43 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24.36 5.03 1.43 21.03 2.88 0.38 -35.59 -0.49 -4.2 -2.1 -1.92 0.14 -3.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1365.82 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 38 39 30 36 16 8 46 40 15 37 43 22 6 28 11 34 20 42 24 4 41 19 23 3 10 44 25 7 47 48 35 9 32 14 2 33 21 18 45 27 5 12 31 29 13 26 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 0.37 11 0.62 12 -0.11 13 0.09 14 -0.15 15 -0.15 16 0.09 17 0.09 18 0.06 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.05 25 0.63 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 0.18 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 43 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.11 7 -0.51 8 0.03 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 23 26 27 hydrophobe 5 2 13 17 21 22 rings 5 6 7 8 10 11 rings 6 24 28 29 30 31 32 rings 6 9 14 15 16 19 20 rings 32 0 0 0 1 1 0 0 1 1