53383148 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 56 57 58 59 60 8 8 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 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 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 15 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 28 29 29 29 30 30 31 31 32 33 33 33 11 14 23 32 27 33 8 10 14 11 12 39 16 17 9 11 34 19 20 16 21 13 37 38 15 35 36 17 18 40 41 22 23 29 42 43 24 44 25 45 26 46 28 47 30 27 48 27 49 28 50 51 52 53 54 31 55 32 56 57 58 59 60 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 8 5 9 11 34 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 56 57 58 59 60 -0.6623 0.8902 2.9245 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1.2726 -1.9118 -0.0099 -1.2083 -0.7749 0.8225 -2.1845 -0.2824 -1.5143 -1.3696 -1.2966 0.148 1.0246 1.5023 1.5577 -0.7628 -1.4137 2.6892 2.3899 0.9671 2.2569 -0.5536 -0.0136 0.3304 2.0711 1.698 -2.5606 0.8522 -1.3813 -0.6124 -3.0338 0.3908 -1.9174 -1.5327 -0.6536 -0.2785 0.5236 0.852 1.7723 1.8526 -0.8036 0.2595 -1.1222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FEC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18115285836020346819 10165383 225 18128262388152380424 10653451 467 18117823603526486533 10906281 52 17824836769266692363 1100329 8 17034721830096622723 11227688 84 17554340115813493734 11297750 10 18263652770503761294 11578080 2 18191043230787934076 12293681 4 17620481207838282518 12422481 6 18116993501615512577 12788726 201 17749965465023364417 13149001 5 18121500146543455486 13383665 225 18115329811600089060 13757389 114 17403754727114542900 14028597 1 14303312467347308642 140371 6 18188781668408031301 14790565 3 17767124580867140680 15324884 4 17905639887725744546 15351339 4 16821925617472014944 15420108 30 17329153979413272276 15775530 1 18337666430239923014 15840311 113 18199770093770076267 1979834 28 18193573374083038315 20600515 1 17314792021355935987 21639891 77 17976549308071893938 21703447 108 18336261254306279195 22121540 332 18340217352966471476 22182313 1 18260545628279839567 229495 10 18130783469029404327 23536364 44 16754647592486499804 23559900 14 18262537968824092535 25019877 29 16910890917802884478 25223398 141 17606978195968723325 255183 313 17839454828372381154 3380486 145 18192987347639808671 3493558 16 18201174208088325329 350125 39 18340775939792164934 5171179 24 18340210670134774339 552612 73 18338809935259981332 621550 34 18340207491742657914 7399639 24 18339359781368136474 9777508 108 18189053084613753365 9981440 41 17983257617754831968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.7 11.55 6.32 1.86 10.46 1.7 0.13 1.17 -5.18 -2.51 1.79 0.39 0.46 6.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1385.956 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 67 46 118 65 11 27 30 72 98 34 74 44 16 55 91 38 39 106 81 42 112 113 9 94 96 120 121 29 82 84 58 100 63 110 95 20 85 122 19 83 36 57 35 77 6 24 23 90 56 15 2 68 69 45 48 124 10 53 60 73 89 62 125 50 76 14 59 70 103 64 3 12 49 78 101 41 93 18 33 51 79 22 43 7 114 75 13 25 32 87 117 104 8 52 111 92 28 109 107 31 99 105 97 5 54 116 88 102 4 86 115 119 66 61 21 37 108 80 40 123 26 17 71 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.12 11 0.57 12 0.3 14 0.63 16 0.18 17 0.53 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.01 33 0.28 39 0.37 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.63 8 0.5 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 3 23 30 31 32 rings 6 10 16 21 22 26 28 rings 6 5 7 10 14 16 17 rings 6 9 19 20 24 25 27 rings 33 1 0 1 0 0 0 0 1 2