6489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 14 15 15 15 7 10 13 14 10 13 26 13 14 27 8 9 10 11 16 17 12 18 19 20 21 22 23 24 25 15 28 29 30 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 3.9263 1.1472 -1.6333 -4.3142 -0.1252 -2.3955 2.312 2.3483 2.4112 1.0806 2.424 2.553 -1.4069 -3.7692 -4.5584 1.4668 3.2143 1.5262 3.2702 3.3836 2.3122 1.6225 3.5196 1.7583 2.4798 -0.0872 -2.0774 -4.4029 -4.2401 -5.6228 0.06 0.2973 0.2793 0.1456 -0.0142 -0.0766 -0.0572 -1.4324 1.0735 0.098 -2.6492 2.4873 0.0823 -0.0347 -0.2591 -1.5469 -1.477 1.0537 0.8921 -2.7241 -3.5632 -2.6401 2.6518 2.7172 3.2127 -0.1705 -0.2381 -1.2822 0.4466 -0.1066 -0.8344 -1.8041 -1.6483 -0.7874 0.1091 0.5276 0.3167 1.0262 1.3693 -0.5926 0.1063 0.8095 -0.4559 0.298 1.5601 1.6684 1.7005 2.0171 2.0291 -0.4118 0.6999 -0.6384 0.3263 0.0934 1.6272 1.1115 1.4795 1.9134 2.3326 1.3615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000195900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.3932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18335703862013430969 12932764 1 18341038666561298204 13296908 3 17385723573963863147 13533116 47 18337952290942732475 13583140 156 18412538817374113685 13675066 3 18040997332894792809 13911882 115 17823159923972409770 14252887 29 17240774972821310656 14289901 80 18411974793547090681 16945 1 18341033169493671918 18186145 218 18130786767674784529 19784866 140 18198636449641923246 20233049 118 14692578688961420986 20539784 86 18411411834845498784 20559304 39 18201153261405597746 20645477 70 18189043227379174007 20715346 28 17895458259379497543 21503847 285 17917722300437608328 21730867 7 18335135397374749010 22485316 2 14273450397055823981 2255824 54 18273209829062392692 23380061 81 17275113841911674737 23402539 116 11527664129088315249 23557571 272 14779540154476692486 23558518 356 17694207173574519550 23559900 14 17023174973106993882 23598291 2 17631721776732277308 31174 14 18410851057792172624 474 4 18127964415668410560 9999458 23 18340209686845382404 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 287.07 8.26 1.79 1.49 10.08 0.18 -0.21 0.02 1.35 -2.73 0.71 0.22 -0.1 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 538.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 19 27 31 7 30 29 32 34 28 10 8 22 21 16 24 12 6 11 25 17 23 33 15 9 20 14 4 18 5 13 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.23 10 0.57 13 0.69 14 0.57 15 0.06 2 -0.57 26 0.37 27 0.37 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 15 0 0 0 0 0 0 0 1 8