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0.31 -0.4117 -1.72 -0.6471 -0.9897 0.199 -0.5014 1.1905 0.4901 1.336 0.9771 -0.2391 0.8596 -1.2969 -1.528 2.3562 2.1295 -0.0357 1.0206 2.0187 0.5324 -1.1984 2.4352 0.1197 1.1357 1.8485 2.1696 -1.1112 0.5491 -2.4683 -2.2515 -0.9178 -1.1515 1.8834 0.6039 2.1077 2.0135 0.8469 0.7314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0178B3B000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.9148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18340494344725259539 10391435 84 18336817671808920360 10571361 74 18261668165333388738 10939801 23 18272086167202770252 11443803 9 17416687939681320817 12106331 60 18272940401527236764 13383661 66 17319317680267896059 1361 4 18410012114058182770 13782708 43 16081958999348002176 14150023 24 18050573933450776569 14211702 104 18409453583304414214 14394314 77 18341333284138766040 14844126 61 17989484113658847893 14866123 147 18339936969871354515 15001296 14 18334297548435166414 15183329 4 17749111101876837910 15250474 111 18335708187362067446 15519825 34 18262782005556854098 15728490 83 18334588914463708163 17857418 61 18410293562995960444 19377110 9 18272646810785633956 19958102 18 17531248408523505395 21458453 9 17846491552587728600 22061861 79 16154003352523566540 23428019 142 17967819379094415979 3383291 50 18060421314217900143 3504750 166 18118961387317400620 373842 8 18338516344307779046 4073 2 18413112753801364712 437795 139 18261674860822684890 439807 62 18187930633602715791 4435113 14 18130233649129032886 484985 159 18409175428838316995 5104073 3 18060144266487613641 5364581 5 17418078936926153512 6201320 77 17244173675839954243 6431902 208 18412543227794155294 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 617.22 21.56 4.78 1.66 30.39 1.81 0.3 13.37 -3.4 -5.29 -2.35 -0.77 0.09 -1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1286.24 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 45 52 7 84 10 26 23 65 62 67 89 79 55 25 88 80 74 71 56 32 77 42 12 34 60 72 78 27 66 31 58 18 33 46 48 21 82 15 49 64 69 53 70 5 61 87 76 13 30 75 35 37 47 95 54 43 2 90 92 6 93 50 68 17 22 39 59 81 28 63 44 41 94 11 51 91 38 29 8 73 86 4 24 85 57 3 9 83 16 40 14 36 19 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.45 10 0.36 11 0.36 15 -0.01 16 -0.14 17 -0.15 18 0.09 19 -0.15 2 -0.65 20 0.14 21 -0.15 22 0.63 23 0.34 24 0.44 25 -0.14 26 0.57 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.28 4 -0.43 43 0.15 44 0.15 48 0.15 5 -0.57 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.57 8 -0.85 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 15 16 17 18 19 21 rings 6 25 27 28 29 30 31 rings 6 8 10 11 12 13 14 rings 32 0 0 0 0 0 0 0 1 2