56583027 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 8 8 7 7 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 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 25 26 27 27 28 28 29 29 30 10 24 7 9 11 10 15 39 24 25 52 26 29 8 10 31 12 13 14 32 33 34 35 36 16 37 17 38 40 41 42 18 21 19 43 19 44 20 45 46 22 24 23 47 23 48 49 26 50 51 27 28 53 30 54 30 55 56 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 7 3 8 10 31 3 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 3.1321 -4.4171 3.8076 1.2321 -3.6336 -6.536 3.3446 4.4823 2.6834 2.5795 4.5014 5.7447 4.2676 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1.9091 0.8159 -2.5638 -0.219 4.2881 4.0116 3.4196 -0.7092 -4.0807 -0.3739 -3.1595 1.4558 1.1367 1.8427 -2.7971 -1.6482 -1.6652 -2.007 -0.8272 1.1484 0.7832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F637300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17988351655094403258 10622 236 17897708882499381435 10928967 22 18339064000225199727 10985338 1 16153704298208869362 11069576 57 17824252705792705834 11135609 12 17775294884306563957 11135609 149 15793952816652941194 117089 54 17753338862126432299 12120059 20 17772167941777057174 12422481 6 16774079596533682581 12788726 201 18410575071857831363 13008946 335 17414740678866478777 1361 87 18264203789887295407 13673619 4 16559039264109662780 13690498 29 18409730660450924437 13782708 43 16702018622256103550 14767858 380 18113343024195113814 15082195 135 17749115530013974252 15669420 48 13407078150425285331 15684393 108 17530964696734029275 15721738 202 17275108353613533448 15799311 1 18341057315631459899 17138139 8 18334009518906118722 17686467 74 18201715155457135720 20567600 254 11891325474019130997 20775530 9 18338785815129614829 21196832 93 18264776625916298854 21585481 104 16371269036685148015 21599406 157 17095514085609752551 21716022 299 18196388124062174645 23559900 14 16988272072080213840 25222932 49 18268127920372972050 2748736 6 8574715698105737887 2838139 119 8214138534914337439 3525247 154 17170692248203121467 42626532 9 16271368474804137858 439807 62 18113891651087127131 46194498 28 17632856417926611168 5104073 3 17988631991878732065 6058803 2 17827076208692358808 613672 6 17987777658495905733 7918774 8 17988929980861757373 8863177 126 18341325712764771099 999808 66 17561371672860241421 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.72 19.83 3.66 2.55 11.9 0.57 -0.25 -13.78 10.51 4.38 -2.38 -4.96 -1.28 -2.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.143 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.9 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 2 5 28 75 80 17 21 69 51 63 76 18 27 25 46 61 19 13 65 58 77 6 38 29 33 35 26 16 12 59 56 41 57 74 68 62 37 44 43 9 14 4 24 31 64 36 3 53 49 72 30 1 40 67 70 55 78 22 42 45 11 10 71 32 39 8 79 66 50 47 20 60 15 34 23 54 7 73 48 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.57 11 0.27 12 -0.15 13 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.44 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.81 30 -0.15 37 0.15 38 0.15 39 0.37 4 -0.55 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.47 8 -0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 1 6 acceptor 6 15 18 20 21 22 23 rings 6 6 26 27 28 29 30 rings 6 8 12 13 16 17 19 rings 30 1 0 1 0 0 0 0 1 6