10446132 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 8 8 8 8 8 8 7 7 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 37 17 18 38 18 19 39 19 11 12 29 15 35 36 10 11 20 21 13 22 23 24 25 14 17 26 15 27 28 16 30 31 18 32 19 33 34 1 1 2 1 1 2 1 1 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 12 7 17 14 26 2 1 15 8 13 18 32 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 -2.3609 -2.021 5.5627 5.9285 -6.0088 -6.0622 -1.1781 5.2878 1.1806 2.62 0.1872 -2.1346 3.6691 -3.53 5.1159 -4.1765 -2.1614 5.5805 -5.4988 0.9647 1.0749 2.8216 2.709 0.4221 0.3098 -1.803 3.4264 3.5869 -1.3646 -3.4669 -4.2046 5.7856 -3.5106 -4.3493 4.9969 6.2767 -2.377 5.8604 -6.8712 -3.0493 -2.0392 -0.5523 -1.1057 1.6367 1.2451 0.2313 1.2873 0.8336 0.4879 -0.1168 -0.6734 1.3931 -0.0403 1.1153 0.4451 -1.9592 -0.282 1.1428 1.8689 0.7759 -0.5555 0.5538 -1.1437 -0.0535 -0.9172 2.4399 1.2863 1.1885 0.8046 -0.7681 1.8196 1.1549 -0.4058 2.2265 1.2174 -3.8791 -1.4671 2.0824 -0.731 1.27 1.6896 -0.4773 1.3766 -0.8609 -0.1289 -1.437 0.164 -0.226 -0.5045 -0.7508 0.4338 -0.8815 0.0062 0.4189 0.0564 0.3611 0.2213 -0.1281 1.2545 0.0452 -1.317 -0.2001 -1.5929 -1.7694 0.2081 1.5228 -0.4278 -1.5809 -1.3521 0.5138 0.9219 1.0866 -1.7057 -1.675 -0.2082 1.8813 1.2353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F653400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.1391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.15 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11036077 3 17967534554159102947 11089746 13 17703783725919842568 11405975 8 18339077211090518880 11796584 16 18342177795753740062 12596602 18 17095527296749885025 12616971 3 17168134681219304196 13533116 47 17631734851219478518 13914758 101 15625952988466923019 1420 363 12612754609683772661 14251718 22 9439403527666942892 14251732 16 10881409737587031140 14251758 9 18131358509626694804 15183329 4 18343582927910003820 15537594 2 17458054963529504098 17844677 252 18197783408590754656 19489759 90 17132397211320357761 200 152 11455892464430403673 20281389 69 18407757041010179389 20621476 66 18335706056673478540 20645477 56 18333165072775287941 21618674 57 18341890805321395472 220451 1 18113617911293307772 23402539 116 18201995543289850621 23559900 14 18271802471554309904 2838139 119 17703786999318223753 300161 21 18410290354834692728 3009799 131 13542462047249247169 5104073 3 18261666099474432568 559249 180 18411414029336741263 59755656 215 18271813367769957806 59755656 520 18410287026382725319 633830 44 17531524403638352216 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.83 17.05 2.06 1.14 6.58 1.44 -0.17 -6.2 -1.52 -1.96 -0.07 0.18 0 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 664.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 66 69 86 101 78 22 13 31 42 84 30 48 20 19 46 26 2 96 90 89 75 73 39 59 28 38 3 43 52 63 88 23 35 68 44 104 32 50 85 71 7 17 95 6 16 57 67 49 12 14 40 81 21 34 79 47 4 37 51 80 70 97 82 11 25 5 10 18 29 72 54 55 76 65 24 77 64 92 9 41 33 15 58 87 36 56 61 45 62 102 53 99 100 103 91 94 8 74 27 98 60 83 93 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 11 0.27 12 0.33 15 0.33 16 0.06 17 0.66 18 0.66 19 0.66 2 -0.57 29 0.36 3 -0.65 35 0.36 36 0.36 37 0.5 38 0.5 39 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.9 8 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 1 2 17 anion 3 3 4 18 anion 3 5 6 19 anion 19 2 2 0 0 0 0 0 1 1