271928 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 16 9 8 8 8 8 8 7 7 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 6 -1 9 1 1 1 1 1 3 6 7 8 8 8 9 10 10 10 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 2 4 5 14 13 9 9 12 13 26 21 11 13 24 25 16 17 15 18 15 19 27 22 28 23 29 20 30 20 31 32 22 23 33 34 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 -5.6736 -5.521 0.4511 -5.4987 -6.8937 6.2478 7.0451 -0.8861 6.1364 1.3526 2.6042 -2.0986 0.2679 -4.3411 -3.1458 2.7509 3.6282 -2.2121 -4.4718 -3.4073 4.9454 3.9214 4.7987 0.9836 1.5686 -0.8798 -3.029 1.959 3.5252 -1.4365 -5.3902 -3.5097 4.0003 5.5749 -1.1567 -2.5037 2.2017 -1.5414 -0.5451 -2.2467 -0.2041 0.5969 -1.0133 0.976 0.4553 0.6556 1.3471 -0.1178 -0.1757 -0.912 1.3362 1.5431 0.7707 1.6009 -0.5179 -1.3986 0.8496 0.2523 1.8818 -0.0803 -0.8683 -1.6075 2.4039 2.2164 0.8287 2.2911 -2.4697 1.5651 0.1951 -0.6333 -0.2331 1.5823 -0.2949 -0.9448 -1.0496 0.8394 -0.743 1.636 1.0145 0.1119 0.6279 -0.2437 0.473 0.7812 0.6658 -0.9453 -1.3111 -1.662 -0.1495 0.1993 0.0838 2.3732 2.218 1.5987 1.302 1.0468 0.8407 -1.2782 -1.8883 -2.4945 0.0318 -0.1755 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004263800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.9496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 12463568512619508492 11036077 4 15769769191854594247 11393246 34 18342451595745478807 11524674 6 17346877871431687207 11961588 58 16370734755416640248 12596602 18 16916783063198086403 12616971 3 15985097535383625968 12633257 1 14548731837420271313 13103583 49 15267053753124195100 13402501 40 18412827997053349995 13533116 47 18059010704221899961 13668630 136 18273216399898469862 13673619 4 18342176674039412177 13685833 64 17989488519983959586 13690498 29 18261107461367638877 13914758 101 16559028273842389529 13955234 65 17702932781941791952 14123256 34 17846503608555510710 14251732 14 17603586339698377385 14251764 18 14333119806199755760 14251764 30 18272652350485960308 14350574 20 18342176665776180824 14528608 73 16732983124425686780 14617045 38 18408323285203373955 15188451 53 13470102117431382669 15238133 3 10591750014148108442 15348495 7 11815601004671424686 15352257 5 18273216421484388143 15461852 350 7997676610790632433 15537594 2 17917985066848137542 17844677 252 18343585152977727313 17870717 6 18186515493428405509 193927 3 17846782875739832252 19784866 240 18343024402105161409 20157964 124 11891326543861892920 20621476 21 18336833073651678339 20645477 70 18343018896130959968 20871999 31 17748826297893882009 21033650 10 17314229968929665296 21150785 3 16950567696327416878 21267235 1 18060706074432693224 21298829 104 12829482624000897583 21403212 168 14620801475200462293 21623969 137 17918277549672891022 221357 26 18407757036540755600 22393880 68 18260540087671527832 22765269 38 11097855198341819227 22950370 63 18273497883539078817 2297311 6 18186518809269966421 2303208 19 18413105078172450273 23081809 10 16298659499798224304 23522609 53 17559139733018265201 23559900 14 18336537283116550793 2767999 5 13551193290507479198 2838139 119 11386365967249740067 2916195 48 8358252648684146332 3004659 81 18407757036777866160 312425 54 13398621732980540750 34797466 226 18186803616682590396 351380 3 17274820250979798184 3737641 26 16557917693503481302 437815 12 18411980287047911929 439807 62 18334576806613088754 46194498 28 18114179782941588436 465052 167 17847063298459994660 5207 217 15213306334797744417 54039377 194 17845941732782069046 543368 44 14273454765354029927 59682541 35 17774707716156186954 59682541 52 14996279159905050442 8217 86 18334297573677358632 8863177 126 18130219470972217347 999808 66 18131355193616965814 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 430.6 18.18 2.03 1.32 3.62 0.4 -0.03 10.5 5.29 -0.63 0.34 -0.14 -0.14 2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 910.121 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 243.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 40 39 16 3 33 22 48 5 29 45 30 13 10 24 28 31 9 1 44 21 41 32 4 7 11 25 37 12 34 38 20 46 18 17 26 14 47 43 15 42 8 19 23 36 35 27 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 1.51 10 0.2 11 -0.14 12 0.12 13 0.57 14 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 0.13 22 -0.15 23 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 5 -0.65 6 -0.52 7 -0.52 8 -0.55 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 3 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 6 11 16 17 21 22 23 rings 6 12 14 15 18 19 20 rings 23 0 0 0 0 0 0 0 1 2