59074069 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 8 8 7 7 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 3 3 3 4 4 4 5 5 6 7 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 9 10 5 11 22 6 15 25 6 9 10 8 9 13 10 14 12 20 21 18 23 24 16 26 17 27 19 28 29 17 30 31 32 33 34 35 36 37 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 0.1727 1.051 -2.0042 -1.5273 -0.7649 -0.5433 1.7428 1.9718 0.37 0.8444 -3.1794 -4.2864 2.8242 3.2831 -1.6061 4.1291 4.3583 -3.9007 -2.9352 -2.9684 -3.581 -2.0199 -5.1836 -4.5514 -2.3192 2.6717 3.4882 -0.8009 -1.5095 4.9666 5.3745 -3.0777 -4.7551 -3.6036 -3.0072 -3.049 -3.7731 2.5284 -2.5447 0.9544 -1.7996 0.4106 -0.8691 0.868 -0.4544 1.3605 -1.38 0.5303 1.5728 1.7393 -0.911 -3.0334 1.2821 -0.0414 2.9139 -3.1266 0.372 -0.3877 1.8571 1.1976 1.7236 -1.5478 2.7763 -1.939 -3.1254 -3.8734 1.9588 -0.397 3.3899 3.5979 2.7977 -4.0728 -2.3086 -3.0738 -0.6954 0.7125 -0.3827 0.3801 -0.1756 0.1794 -0.1773 0.19 -0.3746 0.3861 0.3279 0.2115 -0.3615 0.3751 -0.3529 -0.1766 0.1911 0.8203 -1.0775 1.3924 -0.1113 -0.8472 0.7177 -0.8421 0.9555 -0.6484 0.6619 -1.0917 0.3435 -0.3197 0.3349 0.2794 0.787 1.8675 -1.6228 -1.7969 -0.3743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385661500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.7747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18261945332277968562 10493431 412 18410013225673912777 10967382 1 18335419015761627776 11132069 177 18409441510177309592 11578080 2 17416116424528448355 12644460 14 17896885352684728000 12788726 201 18267859669838202619 13140716 1 18334852831745253818 13583140 156 16298933278214567972 14178342 30 18267006422907718072 14790565 3 18336840675707317244 15196674 1 18336265743068537000 15442244 35 18337107964126512732 16945 1 18263067834986674294 19591789 44 18049443639068709374 20157964 124 17906733601859846729 20261772 1 18337684108493956243 20739085 24 17831036631937003617 21041028 32 17975424830099692283 21267235 1 18335990881967370594 21501502 16 18335699511469957758 21524375 3 18335704901680405041 22112679 90 18116685531001435850 23184049 59 18261397693603369369 2334 1 18190459548784554002 23402539 116 18343012268548276116 23557571 272 18201164368391706014 23558518 356 17899701442323569736 23559900 14 17689429808363336256 25147074 1 18260260893670532986 2748010 2 18334857272762607998 335352 9 18337110043323421886 34934 24 18334008380755303898 350125 39 18192437578713976761 5104073 3 18262229028280214632 58807428 26 18260535720011554810 59554788 170 18120942702632333374 633830 44 17914335676223497213 6438718 38 18202281454746264631 69090 78 18408601448606837673 7164475 11 18197495332022463503 7832392 63 18409729573412182690 81228 2 17972870638285217233 8272917 22 17981048514295314833 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 369.31 7.51 3.59 0.81 0.43 1.56 0.03 -3.62 -0.54 -3.88 0.31 -0.21 0.09 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 10 11 8 4 6 9 5 2 3 7 13 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 0.47 11 0.37 13 -0.15 14 -0.15 15 0.37 16 -0.15 17 -0.15 2 -0.57 22 0.4 25 0.4 26 0.15 27 0.15 3 -0.87 30 0.15 31 0.15 4 -0.87 5 0.11 6 0.11 7 0.09 8 0.09 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 5 6 7 8 9 10 rings 6 7 8 13 14 16 17 rings 19 0 0 0 0 0 0 0 1 21