62820956 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 16 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 16 16 17 17 18 18 19 12 14 11 33 11 6 7 8 12 15 9 10 11 12 20 21 13 22 23 24 25 26 27 28 29 30 31 32 15 16 17 18 34 19 35 19 36 37 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 -0.8923 2.7685 3.7737 1.8002 -1.4142 3.2117 1.0183 1.6585 3.7528 4.0014 3.3051 -0.4399 0.2079 -2.5473 -2.6294 -3.6907 -3.902 -4.9379 -5.0444 1.0962 1.3232 2.0162 2.1889 4.8003 3.2409 3.7759 3.4954 4.9764 4.2125 -0.3008 -0.3574 0.1939 2.8201 -3.6151 -3.9967 -5.8355 -6.0229 -1.1911 -2.0862 -1.7027 0.5366 0.7824 0.2116 0.2649 1.9349 1.0402 0.5098 -1.2702 0.0589 2.2775 -0.7505 0.3303 -1.3201 0.8577 -0.7793 0.2954 1.0796 -0.6429 2.6559 2.1341 0.7632 0.8633 2.1174 0.1271 0.0068 1.5751 1.5344 2.5345 3.2 -3.0304 -2.1593 1.6972 -1.2054 0.7029 -0.5292 -0.7119 1.2799 -0.3442 1.0472 -0.119 0.86 -0.7442 1.0476 -1.3981 0.2335 0.5471 -1.0385 -0.3296 0.5536 -0.9126 0.8626 -0.59 0.2858 1.5934 1.3942 -0.0025 -1.6805 1.2328 1.9994 0.8594 -2.2929 -1.3622 -1.5406 -1.6576 -0.1419 -1.6351 -0.4511 -1.5973 1.5455 -1.0303 0.5249 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BE925C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.6036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18201717371290631535 10616163 171 18128819818682826079 10906281 52 17968107472942848188 11578080 2 18197188452198782761 116883 192 18263364685735561756 12107183 9 17625552185197632075 12236239 1 18341896302747496336 12553582 1 18261397762523234932 12670546 56 18201996634005652881 13134695 92 18040716986840801972 13167823 11 18202002135832417703 13675066 3 18410857672537544441 14115302 16 18130230466404655469 14178342 30 18194106646070939698 14251739 40 18408603690748649615 14289901 80 15626226822733704609 15536298 74 18131071523790478350 15848700 24 18186517700672590476 15848702 151 18335420153996552727 17349148 13 18060422421802146655 17357779 13 17676195875688872349 17492 89 18343586269621965927 17818456 19 17985276166231554441 1813 80 18187369783354987332 18186145 218 17240198859162444297 20645476 183 18267871751512446383 20645477 70 17967254174209174546 21267235 1 18272942617176713175 2255824 54 18264774435894427996 22646028 1 18273494576640795563 23175994 123 16805606958367266229 23402539 116 18408598149982432957 23559900 14 17131841971065458052 239999 70 17418097650351212892 300161 21 18342452651436514481 3004659 81 18342739593848687534 474 4 18188209917560055704 4990 188 16950279624449744795 5104073 3 18202002135948709971 5281201 14 17312819368535534231 5374978 207 17632573859578308211 573450 72 18131630067603118555 58051976 100 18341053020790420239 59682541 52 17388224946207261343 6333272 397 10735870681858227220 633830 44 17458348511569521673 7164475 11 17968373425722959844 960060 61 18259993664731201814 9709674 26 18131356335883256559 9971528 1 18407757045283696852 9981440 41 17256521349790569785 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 373.16 9.86 1.89 1.21 5.08 0.03 0.02 -1.65 -0.02 -1.16 0.39 -0.55 0.13 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 776.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 13 24 38 17 50 46 51 20 8 30 44 37 48 11 34 27 23 12 15 7 39 33 22 26 52 53 56 21 14 10 35 40 3 31 5 42 1 4 49 25 9 41 18 55 36 29 47 28 32 19 45 43 6 16 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 11 0.66 12 0.2 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 3 -0.57 33 0.5 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 5 -0.57 6 0.33 7 0.45 8 0.27 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 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 11 anion 3 6 9 10 hydrophobe 5 1 5 12 14 15 rings 6 14 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 1