65326326 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 35 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 17 17 18 19 19 19 14 7 8 15 19 6 9 10 7 13 14 16 22 23 20 21 11 12 11 24 12 25 26 27 15 28 17 18 29 30 31 18 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 31 32 33 34 35 36 1.4259 -0.4049 4.6993 -4.5206 1.8355 -5.999 0.3844 -1.7544 -3.9674 -3.6905 -2.5845 -2.3075 2.6 2.4243 3.953 -6.4889 3.7774 4.5418 6.0763 0.1377 0.2133 -6.5041 -6.3032 -4.6032 -4.1102 -2.1591 -1.7268 2.1533 -6.2399 -7.5759 -6.0363 4.2525 5.5862 6.5164 6.1975 6.6191 -3.0772 -0.2824 1.9993 0.0535 -0.2301 0.175 -0.1043 -0.1728 -0.2225 0.2166 -0.3357 0.1033 0.9347 -1.4666 0.863 1.6057 -1.5385 -0.3737 1.8528 -0.8431 0.8974 -0.4899 -0.172 -0.3498 0.4334 -0.5505 0.2408 1.9054 1.9671 1.6538 2.2893 -2.4936 -0.5016 2.8553 1.4453 1.2694 0.2241 -0.4038 -0.0524 0.0167 0.4107 0.1682 0.7715 -0.2658 -1.2337 1.1259 -1.375 0.9847 0.3442 0.1461 0.0128 -0.0406 -0.1851 -0.2517 -0.3968 1.5445 1.1884 -0.5435 1.1637 -2.106 2.1048 -2.3515 1.89 0.5454 -1.044 0.0785 0.6857 -0.3944 -0.5146 -0.402 -1.4062 0.3547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4CCF600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.8324 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17833551194320347074 10595046 47 18341611495619904073 11796584 16 14333406761749616798 12107183 9 17407124257912684603 12166972 35 10737290138379861143 12236239 1 18131913754382426359 12403259 415 17603578591218841862 12596602 18 18272373083613193075 12616971 3 18342726399735736150 12730499 353 18260835886148308858 12788726 201 17274830112488474217 13533116 47 18201155456181832875 13631057 29 18125713737342667751 13760787 19 18059850680003496519 13955234 65 18187921721313656906 14528608 73 18343020007952489437 15048467 5 18410855469114105545 17834072 33 18272930535786870967 17844677 252 18335988558447890957 17870717 6 15195289750592961941 17980427 23 16734115720033842902 18222031 100 14476958990918268936 18335252 98 18337677511941452971 19427546 62 18335142041958389034 204376 136 18335138734791451002 20612939 158 18342181042506123766 20645477 70 18338515235957822274 21150785 3 18272360997965450437 220451 1 17703790323754370279 23402539 116 14189569707698794745 23402655 69 18272367611703447902 23532345 1 18408887313008729834 23557571 272 16515968047400876055 29717793 49 17632581513600354652 300161 21 17918267662404779224 3004659 81 17561087952095948870 335352 9 18411143542072978950 4073 2 18187088381788911907 42630746 31 18412544297852883018 474 4 18410294756859556216 542803 24 18272368672491648669 543368 44 18059573649932971217 59682541 52 17774459217621695228 6025842 7 18412826859240288678 621550 34 17968090885082533358 633830 44 18343590616170508614 7495541 125 13045955611569779013 8272917 22 18341050718218866830 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.21 14.78 2.09 0.99 8.21 1.05 -0.09 -8.5 -1.23 -3.23 0.02 0.84 0.05 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 798.16 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 95 73 68 89 97 22 99 61 58 111 118 105 81 50 21 53 122 41 25 110 106 39 48 46 59 78 42 38 56 54 29 19 107 5 32 114 47 14 45 104 3 112 62 101 79 44 93 18 60 28 103 83 76 98 4 85 26 80 24 11 31 87 74 92 2 100 55 86 20 8 88 102 40 15 72 75 10 96 116 84 91 30 43 17 77 82 12 90 65 27 119 117 69 9 121 52 7 6 51 120 23 71 108 37 123 16 34 49 115 64 13 109 63 35 66 36 33 113 70 94 57 67 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.11 15 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.36 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 32 0.15 33 0.15 4 -0.14 5 -0.14 6 0.14 7 0.42 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 6 4 8 9 10 11 12 rings 6 5 13 14 15 17 18 rings 19 0 0 0 0 0 0 0 1 1