53377422 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 61 62 63 9 9 8 8 8 8 7 7 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 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 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 26 27 27 28 29 29 30 30 31 31 32 33 34 35 35 25 26 32 35 33 35 13 24 26 16 25 58 10 11 27 28 12 28 14 15 36 17 37 38 18 39 40 20 21 41 19 43 44 19 42 45 46 47 22 50 51 23 48 49 23 52 53 54 55 25 56 57 27 59 60 29 30 31 32 61 34 62 33 34 63 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 61 62 63 -7.5067 -7.5412 3.3449 0.8902 -5.5888 -7.4506 3.0378 4.9718 -0.2919 -1.2396 -0.726 -2.0493 3.5828 2.9323 3.4202 5.1958 3.4555 3.9413 3.2943 4.3233 6.6072 5.0714 6.5437 3.9993 4.0585 1.67 1.1782 -2.3238 -3.6631 -3.8802 -4.7472 -5.1868 -6.249 -6.0612 -7.0133 4.6572 1.8431 3.1342 3.9644 2.3789 4.9981 5.0293 2.9241 4.5156 3.7498 3.7401 2.2271 6.8625 7.3708 3.3038 4.2589 4.9201 4.7086 6.9116 7.1692 4.9896 3.6943 5.4701 1.6868 1.3066 -3.0704 -4.5916 -6.8996 -1.9475 0.2041 -0.6546 2.1665 -0.7601 -0.5098 1.2935 -1.7633 0.027 -0.1626 0.2525 0.2114 2.4534 2.6487 3.698 -2.857 3.902 4.9506 5.1412 -4.0591 -3.4191 -4.7728 -4.3951 0.2296 -0.7468 1.2467 -0.0122 -0.0381 -0.154 -0.411 -0.0078 -0.5144 -0.3714 -0.117 -0.7515 2.2987 2.7321 1.7821 3.5589 3.8846 -2.504 4.8753 4.0476 3.7658 5.8302 6.0077 5.36 -3.9731 -2.649 -3.7909 -4.7249 -5.8561 -4.43 -3.9194 -5.2746 0.6561 -0.3144 -1.7717 -0.148 -0.8922 -0.5298 0.1925 -0.0051 -2.1693 -2.5664 -1.4165 0.4852 -1.934 -0.4164 0.4292 -0.1813 1.7858 0.8569 3.0335 2.9382 -0.234 -1.606 0.6417 -1.0943 -2.3029 -0.0582 -1.4271 -0.7566 -0.9727 0.366 0.201 0.7345 -0.4209 0.7481 1.4472 1.6264 1.1303 -0.2255 2.014 -0.6564 0.2095 1.5525 -1.7614 -0.4013 -1.5479 -2.2456 1.5845 0.9205 -2.1122 -0.1769 -3.2503 -2.5503 0.5667 -1.9283 -1.2984 -1.8846 -0.8236 -0.4617 -1.6261 0.3228 1.3421 1.1174 0.0163 0.9267 1.6319 0.7044 2.4059 0.8107 -0.9381 3.0718 2.2305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E798E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.0283 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.98 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18409449224017843977 10622 236 18129948875110484834 11017883 126 18341608226549009774 11135609 149 18337942386557977332 11331351 85 18053958246993276664 11505856 67 16458564032033135276 11720765 8 18335989692683494204 12166972 35 18271807882759396050 12440610 7 17606974063799286586 14068700 675 18058452006786930378 15320294 125 17274813606750197655 15324884 4 17315098750718917552 15350500 16 18264764356081659426 15419009 47 17905327329680075821 15968369 26 18116727381932985994 19304671 126 17967806168165377333 19311894 1 17975129838476175524 19315092 285 17631731565775213202 21033648 29 16443619220742910153 21304303 282 17336180942117281308 21585483 132 18130493159659355407 21968339 14 18268994361432785232 23522609 53 17558859345390668273 23559900 14 18336558182922954762 23569914 152 17831835981823057647 3004659 81 17489317381599279428 32027 91 18334866004041289786 376196 1 17537446498015687696 44317340 157 18263093256966697433 50009960 94 15480948377927241895 504843 32 17545895184265980872 5223283 242 18188778240829112405 5874358 3 16701151142216255695 59025328 239 18267034851913350922 59682541 52 18411698816075946677 60123966 16 18040719216208370644 6697151 62 18334017160027316106 70251023 43 18409733932931011328 96874 4 17917705743307715535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 652.37 21.01 6.42 2.43 34.21 3.15 -0.18 -18.2 11.17 -22.25 2.84 3.98 0.43 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1403.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 69 67 108 103 30 97 52 124 49 66 25 57 120 35 54 121 36 61 23 70 33 93 60 28 55 104 13 78 7 109 34 47 32 42 17 115 39 6 87 92 96 80 46 102 19 2 68 116 40 12 83 76 65 117 4 26 3 77 101 99 63 107 62 9 111 21 16 100 10 14 91 50 43 114 84 24 94 41 106 64 5 95 75 59 85 11 90 45 58 105 73 113 123 82 20 122 38 44 112 18 119 110 27 72 71 48 37 29 89 53 125 86 88 81 15 98 79 118 31 8 56 51 74 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.34 10 -0.71 11 -0.42 12 -0.23 13 0.3 16 0.3 2 -0.34 24 0.36 25 0.57 26 0.57 27 0.32 28 0.46 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 35 1.24 4 -0.57 5 -0.36 58 0.37 6 -0.36 61 0.15 62 0.15 63 0.15 7 -0.66 8 -0.73 9 0.58 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 10 12 28 cation 5 16 20 21 22 23 rings 5 5 6 32 33 35 rings 5 9 10 11 12 28 rings 6 13 14 15 17 18 19 rings 6 29 30 31 32 33 34 rings 35 0 0 0 0 0 0 0 1 2