133866 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 13 6 8 10 5 12 13 5 6 9 29 7 30 31 32 8 33 34 35 36 14 37 38 11 39 40 16 41 42 17 18 15 19 43 20 44 45 23 24 21 46 22 47 48 49 50 51 52 25 53 25 54 26 55 27 56 57 28 58 28 59 60 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 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 4 5 9 6 29 2 1 5 3 4 7 30 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.5208 -1.4508 2.8004 0.6072 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1.0623 -1.1554 1.1182 0.4244 -0.2272 -0.0866 0.7032 0.0517 0.5168 -1.1156 1.2269 0.3655 -1.1141 2.4594 1.0541 2.4594 2.373 -2.0011 -1.2112 1.2946 1.667 -0.6954 -1.1881 -3.4333 1.4058 -0.2656 -1.8624 2.2044 -4.1924 -2.7739 0.2579 1.8933 1.4009 -2.0939 1.9514 0.5753 -0.5869 -0.1923 1.0659 -0.0926 0.7342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00020AEA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.9084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16153710959566065545 10165383 225 18114470046085511836 10554248 39 17987789710258216709 10906281 52 17313958548771477380 11646440 116 15864074269498343309 11991303 11 17489303144315554695 12035758 1 16009026237119652949 12236239 1 18334014969941835921 12596602 18 18334295353944307385 12616971 3 18130773538943703575 12730499 353 18409735088329539234 13533116 47 18335421240407117874 13540713 4 15865726762091194154 13617811 41 16200154287477985976 13726171 33 16915374635709590896 13835254 42 17822570512878718653 14461889 52 17968663833972820043 14840074 17 17632579366433756893 14849402 71 17605002588275450541 14933364 13 18409451384513013945 15183329 4 17775571927351811361 15238133 3 16917054577765926726 15840311 113 18040437651570018965 17980427 23 17387134375872746287 18222031 100 14548738408741073659 20157964 124 18409168814018683288 20505436 4 18129939104961888614 20771845 171 17704081667922239287 21033648 29 17749117724183171896 21130935 74 18261115158571714043 21344244 181 13038908849942794581 21781051 124 16773521061363828823 22149856 69 17749973080870825529 23081809 10 18273207595937887627 23559900 14 17749400252144450106 23569943 247 17025146316347448539 24771293 8 17095808831591887477 27425 322 18057045933568897588 34797466 226 17988652912453232093 4058900 60 17346052090896246031 4073 2 18041284365237867075 4093350 32 18408603643435593490 4340502 62 18114178657285084130 44317340 157 18335415742875216041 70251023 43 18191305975364911218 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.4 18.69 2.67 1.98 29.91 0.42 -1.87 -7.99 4.34 -6.04 0.58 -0.37 0.67 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.103 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 17 6 22 3 11 23 14 13 16 19 7 20 18 8 9 12 10 5 4 15 24 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.27 11 0.14 12 0.12 13 0.57 14 -0.29 15 0.06 16 -0.14 17 -0.15 18 -0.15 19 -0.3 2 -0.81 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.48 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 8 0.27 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 19 hydrophobe 1 2 cation 1 20 hydrophobe 6 12 17 18 21 22 25 rings 6 16 23 24 26 27 28 rings 6 2 4 5 6 7 8 rings 28 2 2 0 0 0 0 0 1 1