3233192 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 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 20 20 21 5 7 24 7 19 16 19 18 21 6 22 23 8 11 9 10 25 12 16 13 15 14 26 17 18 14 27 28 30 31 32 29 20 33 34 35 21 36 37 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 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 37 0.0121 1.4769 3.8603 2.0762 -1.1752 -2.435 1.2905 -3.1219 2.3853 -4.3003 -2.9263 2.2281 -4.7916 -4.1047 -5.0352 3.6403 2.0819 2.219 2.7505 1.9325 1.9365 -1.0875 -1.2252 -0.1391 -2.7373 -2.3992 -5.7074 -4.4866 4.5408 -4.651 -4.9252 -6.108 2.0813 2.3279 2.8975 1.8164 1.8231 0.8499 2.7033 2.372 -2.9834 1.7052 0.9207 1.3474 0.4872 0.4744 -0.2466 0.6203 -0.9619 -0.5471 -0.1137 -0.7101 1.0415 -1.6999 -1.6435 3.1333 -3.0805 -3.6687 2.4098 2.317 -0.1149 0.7177 0.9501 -1.1199 -0.3486 0.4354 -1.6826 0.0031 -0.806 -1.2153 -1.125 4.2058 -3.6771 -4.7422 0.0531 -0.0744 -0.2042 1.2803 0.1024 0.2478 -0.0326 -0.8861 -0.076 -0.7496 1.5182 -0.0345 0.5209 1.6548 -1.9616 -0.1611 -1.2029 1.1709 -0.1578 -1.131 0.1234 0.9397 -0.8078 -0.2207 -1.8769 2.4096 0.6406 2.6441 -0.1992 -2.2847 -2.7857 -1.7626 -2.176 2.1192 -0.1907 -2.0285 0.2337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003155A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18339361988612529164 11069576 57 18201137902566170431 11421498 54 17703805707805031280 114674 6 18187940451291273995 11991303 11 17753622535819436236 12107183 9 17766577754822712673 12156800 1 17262964427461665530 12363563 72 18119529830032898691 12553582 1 17905901274828512810 12707595 3 18190468151319523235 13009979 54 17415853400699994882 13083527 12 18190440689778264984 13533116 47 18272374166319232163 13911987 19 18045506562660793453 14844126 61 16749024694064098778 14848160 33 18335136436889008699 15635459 17 18260276239177348715 17134984 74 17981580953096770815 17138139 8 17340100636023282423 17818456 19 17557153809302994585 20028762 73 18201995560649237038 20291156 8 18124885559750907739 20645477 70 18408878538611875901 21054139 6 18129090298257694886 21133410 90 13263776639203722791 21197605 99 17904781207899254603 21285901 2 17750214998755654397 21315764 371 17559941285626409219 21421861 104 18270133305017434865 21452121 199 18119801414110941682 2255824 54 18411986892206537540 235170 7 17822003233876973607 23559900 14 18335412422712840321 238 59 18408325513958734051 3060560 45 18335700602592605020 33824 294 18409169943225972616 5265222 85 14881457894729470462 59682541 52 18195217033204561445 6669772 16 18339651139750157660 7097593 13 18128267692046769753 81228 2 17115499650642997160 9709674 26 18334858269110566193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.25 9.35 3.83 1.4 11.45 1.57 0.02 0.15 -1.06 -6.21 -0.15 1.53 0.69 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.54 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 100 94 47 130 22 50 98 112 74 118 115 23 97 104 129 34 99 25 49 120 8 136 131 45 14 33 59 21 77 127 116 24 119 111 44 60 26 107 65 128 62 48 110 12 82 43 27 92 42 126 108 90 40 28 106 39 61 66 81 41 18 2 117 56 123 52 38 114 101 132 37 109 51 3 105 75 4 102 55 113 72 124 91 76 6 63 46 16 83 122 134 73 93 10 64 57 121 80 95 58 125 103 7 32 71 11 68 9 13 70 5 20 30 87 133 19 67 53 96 135 36 54 17 69 86 15 31 29 84 78 35 89 88 79 85 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.87 10 -0.14 11 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.16 17 -0.15 18 0.16 19 0.47 2 -0.62 20 -0.15 21 0.16 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.51 6 -0.14 7 0.41 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 4 acceptor 3 1 2 7 cation 3 2 3 19 cation 6 2 3 7 9 16 19 rings 6 4 12 17 18 20 21 rings 6 6 8 10 11 13 14 rings 21 0 0 0 0 0 0 0 1 3