41300548 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 16 8 8 8 8 8 7 7 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 5 -1 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 18 19 19 20 20 20 21 21 22 22 23 24 24 24 15 18 17 20 16 17 25 25 9 16 30 18 23 11 12 13 14 17 13 26 14 27 28 29 16 31 32 19 21 25 24 33 34 22 35 23 36 37 38 39 40 1 1 1 1 2 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 38 39 40 4.0876 -5.0632 1.1953 -5.3518 4.5038 2.3272 0.5849 3.6007 -0.711 -3.3031 -1.4144 -1.3036 -2.7104 -2.5996 2.7773 1.4411 -4.6543 3.6366 3.3527 -6.3812 3.01 2.9623 3.2636 -6.6472 3.3969 -0.9648 -0.8225 -3.2408 -3.0216 0.9416 2.833 2.9138 -7.1126 -6.4552 2.7777 2.6973 3.2401 -5.9106 -6.5574 -7.6484 -0.5431 0.8962 0.0657 -0.9278 2.8535 2.5624 -1.6588 -1.3872 -1.3136 -0.6257 -2.1278 -0.1556 -1.7836 0.1885 -1.6639 -0.9731 -0.2671 -0.271 1.0003 1.3559 1.1347 0.0096 -1.2173 2.6454 2.2034 -3.0329 0.5249 -2.4315 1.0991 -2.5153 -2.6047 -1.8936 0.5964 1.5294 2.1097 0.0904 -2.1254 3.4081 2.4903 3.0258 -1.4637 -0.0083 -2.4505 1.3661 -0.2232 -0.7484 -0.9689 1.0097 -0.5844 0.1843 0.3035 -1.0878 0.688 -0.7035 -2.012 -1.8426 0.585 0.2477 0.7203 0.3097 2.0611 2.8768 2.3078 -0.4374 -0.1294 0.7038 -1.7761 1.381 -1.1198 -0.5512 -1.4572 -3.0732 0.0125 1.3888 2.4813 3.9247 2.9011 -0.1637 -1.5177 -0.217 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0276324400000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.735 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16701458017085865122 10730089 43 18342457066599701621 11421498 54 16732987497055718724 11595378 159 17458626670937202573 12422481 6 16660919951631163879 12553582 1 15430310386615594102 12596602 18 17603881021514984689 12633257 1 18188470467793931474 12778500 126 17968375646210066888 13134695 92 16845020013880645254 13150687 139 10878841352252037250 13583140 156 17460015469749486767 13965767 371 18129362947846887932 14251751 18 9006791864224239552 14251758 9 15430309197452576047 14251764 38 18200882760208290433 14341114 328 17824251833898104264 14848160 33 12974150922249159738 14848178 96 17988932171221205499 16067690 210 18113618946302351329 20775530 9 15648711754265512386 21033648 29 18342453742432034575 22956985 138 11185578389408587102 23559900 14 18270412598119364039 238 59 12606281918534002312 3060560 45 14764358132627902158 345986 75 16081636782189831525 427121 178 17168986854512901442 439807 62 9655580712497089217 44317340 157 17418095391504409431 474 4 16917064477507379078 495365 180 17918277532498368111 508706 21 18127701435364364417 5104073 3 17967822643759547609 8509985 295 18260542299579938597 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.03 13.41 2.61 2.27 22.8 1.35 -0.82 8.28 -1.48 -0.61 0.64 -2.91 -0.3 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 999.038 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 66 33 17 61 65 73 64 54 70 6 9 36 43 21 3 46 26 56 55 34 25 14 59 28 29 71 62 69 22 1 38 49 5 67 32 57 75 48 47 30 44 18 7 11 31 41 8 23 2 40 42 10 12 53 52 39 13 60 24 15 45 74 50 72 35 20 16 19 68 27 63 37 51 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.33 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.29 16 0.57 17 0.63 18 0.41 19 -0.18 2 -0.43 20 0.28 21 -0.15 22 -0.15 23 0.16 25 0.98 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.9 6 -0.9 7 -0.55 8 -0.62 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 3 5 6 25 anion 6 8 18 19 21 22 23 rings 6 9 10 11 12 13 14 rings 25 0 0 0 0 0 0 0 1 4