53316307 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 9 9 9 9 8 8 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 14 14 14 15 15 16 16 17 17 17 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 32 32 32 30 31 31 31 18 32 18 11 13 14 10 13 13 21 39 12 15 33 12 17 18 16 34 35 19 20 22 23 36 37 38 26 40 27 41 29 42 43 24 44 25 45 28 46 28 47 30 48 30 49 31 50 51 52 53 54 55 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 10 8 12 15 33 3 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 -2.5326 6.304 4.8491 5.7061 -4.74 -3.7814 -0.2599 -1.2816 0.7396 -2.411 -1.4294 -2.4701 -0.3127 0.9775 -2.4436 2.081 -1.4657 -3.727 -3.6648 -1.2525 0.792 3.2621 1.9237 4.2859 2.9474 -3.6951 -1.2827 4.1285 2.0718 -2.504 5.2219 -6.0366 -3.2982 1.2492 0.8864 -0.8127 -2.4673 -1.1579 1.3901 -4.601 -0.288 0.7602 -0.0647 3.4042 1.0122 5.198 2.8156 -4.6457 -0.3558 2.9525 2.1302 2.1199 -6.0622 -6.2999 -6.7625 5.1784 0.9708 2.5753 1.6756 -1.484 -0.4945 -1.9822 -0.8547 -1.9152 -0.448 -1.8836 -1.1543 -1.5489 -2.5543 1.0671 -1.533 -2.6515 -0.9928 1.7411 1.782 -1.5576 -1.7903 -0.3283 -0.843 0.619 3.13 3.1709 0.3616 -2.0774 3.8448 1.3756 -1.3985 -0.7464 -3.4608 -2.8917 -2.1825 -2.7027 -3.6916 -2.6301 1.1989 1.2834 -0.4679 -1.9791 -2.7267 -0.1145 -1.0632 1.5546 3.6551 3.7275 -1.663 -3.169 -1.7999 -1.9736 -0.3524 -1.8255 -0.3263 -0.0474 0.1432 1.9207 0.5036 2.3642 0.1732 -1.6928 -1.9767 -0.8359 0.962 0.5034 -1.1667 0.7255 -0.6988 0.7148 2.2636 1.2563 -0.6997 -0.5721 -3.3564 0.0187 1.4001 0.008 1.3895 -0.5742 -0.4466 0.6935 -3.9824 -0.4476 0.6793 1.1041 -1.4108 0.1704 1.7626 3.0067 2.7002 2.1094 -1.6741 -0.8006 -0.556 -3.4705 -3.8945 -0.5141 1.9518 -0.5395 1.9265 -0.5753 -0.345 -3.48 -3.9132 -5.04 2.0346 1.2882 0.4071 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8AD30000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.0783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18189037721726797595 10369192 42 17561089154216916232 10670039 82 18187372026114152868 11221954 11 18197771098818631108 11578080 2 17631466566287507929 12788726 201 18187916300864021113 12930653 34 18261107426749456802 13583140 156 17983582905445464231 14279260 333 18334002888620819312 14468879 13 18271797978364065732 14840074 17 18199750413185803597 15684970 41 17830200217443087251 20600515 1 17968672626156242959 21033648 144 18131063874881219470 21756936 100 18337375124652400778 21864079 5 18337093593503693562 23559900 14 17975968765621152939 24771293 8 18341904009095219043 392239 28 18041279971195873995 469060 322 17838036453819834426 5081480 168 17057551148741993924 57527293 21 18131351878567254359 57527585 21 18127104443241659981 59444896 2 15969079076817626463 5951187 136 17118594780022877005 6004065 56 18190181381550463827 7288768 16 17968367953580898048 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.77 10.8 4.45 2.57 7.51 5.47 -2.69 4.68 4.78 -3.46 -0.24 1.29 -2.28 3.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1291.329 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.5 Conformer RMSD 7 2011.06.29 1 Diverse Conformer ID List 6 2012.02.08 11 21 19 15 10 2 4 14 7 6 13 22 20 9 23 17 8 1 18 5 12 16 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.53 11 -0.04 12 -0.12 13 0.55 14 0.51 15 -0.14 16 -0.14 17 0.14 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 0.37 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 3 -0.34 30 0.19 31 1.16 32 0.28 39 0.4 4 -0.34 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.52 8 -0.7 9 -0.82 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 15 19 20 26 27 30 rings 6 16 22 23 24 25 28 rings 6 7 8 10 11 12 13 rings 32 1 0 1 0 0 0 0 1 2