60192808 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 64 65 66 8 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 32 32 32 11 14 15 21 17 20 29 10 17 18 20 26 48 24 29 55 29 30 59 11 12 33 15 34 13 35 36 14 37 38 16 39 40 41 20 42 43 19 44 45 46 21 22 23 24 47 25 49 25 50 27 51 52 28 53 54 56 57 58 31 60 61 32 62 63 64 65 66 1 1 1 1 2 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 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 6 11 12 33 1 1 11 1 15 10 34 2 1 14 1 13 16 39 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 64 65 66 -2.7064 0.0318 1.6561 -5.7529 5.5994 -0.3456 -6.402 4.9064 6.9171 -1.034 -1.8654 -1.8816 -2.7358 -3.5741 -1.011 -4.4609 1.0112 -1.1084 1.7227 -5.5928 1.2185 2.9578 1.9509 3.6763 3.1755 -7.5554 -8.8305 -9.1844 5.7808 7.9863 7.7631 7.6875 -0.268 -2.5013 -1.2275 -2.5579 -3.3739 -2.0792 -4.1878 -0.6419 -1.6603 -3.8755 -4.9208 -1.1981 -0.6034 -2.0981 3.357 -6.1859 1.5754 3.6807 -7.3704 -7.6549 -9.6593 -8.725 5.2104 -8.4213 -9.2899 -10.1347 6.9948 8.075 8.9144 8.5849 6.8374 7.5855 8.5941 6.8261 0.0664 -1.6932 -3.9169 0.1324 1.6624 -2.7148 2.246 0.0488 1.1595 -1.3911 -1.0863 -1.2778 -0.0203 0.0124 -0.7497 1.2492 -2.8867 -3.9154 -1.7861 1.1193 -1.2316 -1.3682 -0.2616 -0.3808 0.1694 2.3912 1.8643 2.5985 1.0159 2.0821 3.4553 3.4073 -0.6103 -1.9476 -1.2915 -2.1342 -0.0087 0.8574 -0.8957 0.2849 -0.7583 2.1388 1.415 -3.9873 -4.8155 -3.8667 -1.8094 3.0102 0.1591 0.928 1.8569 3.4567 1.9683 0.7951 -0.3966 2.4496 3.6733 2.2262 0.5951 2.1796 1.6377 4.1178 3.8963 4.4199 2.9639 2.8245 -0.2677 -1.9012 0.6542 -0.8916 -1.4513 0.7694 -0.1759 0.113 0.3803 0.8445 -0.4294 2.1285 2.131 0.8597 -1.664 0.8215 0.458 1.1038 -0.2127 -0.1785 -1.3918 0.2885 -2.0792 -0.3868 -1.5685 -1.034 -0.3868 0.8988 -0.4223 0.0755 0.6978 2.2171 0.9334 -0.6688 3.0086 2.2307 3.0215 2.1762 0.7962 -1.6016 -2.5488 0.558 1.8036 2.1913 0.7411 0.6425 1.1989 0.4577 -3.0079 -2.1493 -1.9722 -1.2668 -1.0964 -0.1679 0.9753 1.669 0.7201 1.2946 1.2206 -1.0119 0.4502 0.4025 0.3095 2.6204 2.6411 2.5578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396782800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.8056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.946 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18340481184966628424 11135609 127 18119238468879885461 11135609 201 18335975407152620229 117089 54 9727639427031124457 12035758 1 16226049968635635927 12633257 1 16009041613023561470 13103583 49 15575002831280888450 13383668 254 17916884452273480385 13673619 4 11167936944689811027 13726171 33 18131075910033632803 14359421 15 11671791450648328052 14904525 67 17910113844364804200 15152005 77 11458415852006573633 15350500 185 18408600366222890297 15510800 12 8070036570689969288 16994733 274 18202273723736293509 17492 54 17203327801502598602 20157964 124 18188778219786805687 20554085 129 18410849958385858448 21033648 29 18260265274368356816 21307412 95 12967118441994699805 21403212 168 15936410023151546453 22899556 105 11527683963870586596 23522609 53 17487063263632448569 23559900 14 17170136749922979443 2838139 119 17488482835769096810 34797466 226 18199190577948640455 3918712 181 18341888597872534904 393628 179 18341325665078045872 4112364 45 17822000965622831186 44880168 125 10881689052369915193 5104073 3 16516538866245774524 5372103 7 18272368676465596753 54039377 194 8574714607147089160 57527293 21 15430612765161276462 6058803 2 15407830673817341551 6201320 77 13624070012529960536 6327066 14 18410575106533768714 999808 66 11458414752689461264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.27 24.18 4.27 1.87 10.36 0.82 0.12 -41.28 2.9 -2.76 1.94 -0.62 -0.01 2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1259.67 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 66 43 76 61 38 42 67 83 50 47 69 34 63 51 64 46 62 81 59 82 65 49 80 40 77 24 75 84 27 17 36 28 79 68 30 71 37 54 19 72 60 16 23 31 56 74 21 18 39 70 33 73 20 45 12 26 32 35 15 78 41 22 8 44 57 58 11 14 10 25 5 13 6 7 9 3 53 4 48 2 55 52 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.36 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.3 29 0.69 3 -0.57 30 0.3 4 -0.57 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 55 0.37 59 0.37 6 -0.66 7 -0.73 8 -0.55 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 6 1 10 11 12 13 14 rings 6 19 21 22 23 24 25 rings 32 3 3 0 0 0 0 0 1 6