68347729 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 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 10 11 12 9 24 12 25 13 26 14 8 14 23 9 12 16 10 17 11 18 13 19 20 21 22 15 27 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 12 16 3 1 9 3 8 10 17 3 1 10 1 9 11 18 1 1 11 2 10 13 19 3 1 12 2 4 8 20 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 -0.4488 -1.329 -0.1241 -0.8561 -3.9569 3.6534 1.6333 0.8027 0.2603 -0.9248 -1.9538 -0.3227 -3.0318 2.991 3.6072 1.4361 1.058 -1.4097 -2.4351 0.0916 -3.5641 -2.6028 1.1778 -0.4282 -1.2112 -4.6337 3.2788 4.697 3.3103 -1.6012 -0.114 1.9167 2.2068 -0.8896 0.4398 -0.4054 0.7356 0.6278 -0.3277 -0.0925 0.8857 -1.1691 -0.4512 -1.7616 1.6311 0.2756 -0.2466 0.8855 0.7542 -1.1899 -2.1569 -1.2322 1.8137 2.4147 -1.5874 -2.0383 -1.6714 -2.5407 1.2005 -1.0811 1.6878 -1.1912 -0.8256 0.2496 -0.5403 -0.2196 1.2128 1.3094 0.2041 -1.2543 0.2102 -0.2757 -0.6867 -0.2757 1.8781 2.2886 0.3302 -2.2609 1.1662 0.0124 -0.9169 2.6056 -2.072 -0.8017 -1.6927 -0.6878 0.0208 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412E75100000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.9 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.793 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11769659 78 18130786780475628351 12423570 1 16232769994093084225 13024252 1 13407378277416476264 16945 1 16225768527432847237 18186145 218 15936699232430492694 200 152 18272087176140588302 20201158 50 18335424590587272378 20473742 2 17845077657516623217 20820808 20 13479120307364437141 21296965 67 18060700589163402937 21524375 3 16376346408903166828 228727 97 16443340953425917021 23402539 116 17822559582159848478 23559900 14 17095524041691591004 2748010 2 17025452250676949211 369184 2 17845939524482699192 528886 8 17748820830606099395 81228 2 17894919481687147572 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.09 5.3 1.73 1.41 2.1 0.35 0.2 -3.26 -1.18 0.02 -0.01 -0.45 0.42 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 30 35 72 43 88 69 85 74 58 84 38 95 31 45 77 44 51 82 24 91 12 3 92 26 73 46 57 76 87 7 93 2 94 25 33 8 15 89 67 17 80 78 96 16 63 83 81 50 70 68 64 32 34 9 86 97 55 90 48 14 79 4 6 28 47 22 41 56 13 36 71 29 60 53 98 61 75 65 37 66 49 40 59 23 42 21 39 10 11 1 62 18 20 54 19 27 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.34 10 0.34 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.56 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 2 8 9 10 11 12 rings 15 5 2 3 0 0 0 0 1 2