15433 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 -1 2 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 8 13 14 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 27 28 10 29 30 11 31 32 12 33 34 15 35 36 37 38 39 40 41 42 16 43 44 45 46 47 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 1 1 1 1 1 1 1 1 1 1 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 41 42 43 44 45 46 47 6.066 6.1016 1.0233 2.2982 -0.2606 3.6202 -1.5011 4.8757 -2.8176 -4.0576 -5.3414 -6.5807 6.209 7.3266 -7.8645 -9.0972 1.0597 1.0045 2.2883 2.2749 -0.2751 -0.2791 3.6013 3.6213 -1.4668 -1.4821 4.9687 4.8679 -2.848 -2.8402 -4.0662 -4.0115 -5.3972 -5.3188 -6.5328 -6.5943 5.4568 7.2028 6.0829 7.2247 7.3692 8.1992 -7.9291 -7.8492 -9.0791 -10.0037 -9.1598 0.948 0.1195 0.2144 -0.6332 -0.6181 0.1423 0.2781 -0.7114 -0.5041 0.3925 -0.4388 0.4557 0.9734 -0.7559 -0.3736 0.5113 0.8683 0.8692 -1.3322 -1.2487 -1.2246 -1.3107 0.8772 0.7179 0.8982 0.9647 -1.3822 -1.3082 -1.1395 -1.1764 1.0295 1.0565 -1.0869 -1.0926 1.0866 1.1268 1.7635 1.4313 0.3296 -1.3621 -1.3792 -0.1013 -0.9859 -1.0598 1.1123 -0.1019 1.1901 1.1795 0.0791 -0.0817 -0.0353 -0.1277 -0.0658 -0.0809 0.0289 -0.0968 -0.0748 -0.0173 0.044 -1.1601 0.1783 0.0676 0.1628 -0.9617 0.7982 -0.8814 0.873 -1.0408 0.7223 0.7482 -0.9979 0.8235 -0.9364 -0.8326 0.9486 -0.9907 0.77 -0.9672 0.7969 -0.9005 0.8629 0.9399 -0.8234 -1.1132 -1.1551 -2.0339 1.0825 -0.7183 0.2532 -0.8392 0.9223 1.0775 0.1771 -0.6936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003C4900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.6291 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17203892977425296995 11638347 137 16950279581616285682 12091667 2 18413951686048359207 13533116 47 18335696093014191938 14123256 10 17132397207236269851 14251764 18 18410576180565613057 14251764 46 16845573110941419958 15716309 27 17967250905770502519 17834076 25 18413107259963043535 18006028 8 18343301466430150625 20281389 69 18411697681998884672 20621476 8 18410292493422223911 21150785 3 15267342920845995863 21315763 28 18113336396891966124 22224240 67 18407758145006457619 23035841 295 9439402424203174309 232437 2 18259705597507472091 23521765 1 18341895186620469247 246663 6 9223228560084640509 33532 11 12179837299383485761 33684 2 18202001019504781135 42788 4 18260829298137474710 59567204 34 18059296449768019305 59682541 35 16805328820785885705 8209 1 18412263930576574183 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 318.42 28.56 0.92 0.76 23.48 0.04 -0.04 2.52 -1.75 -0.74 0.05 -0.83 0.13 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 572.223 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 88 70 35 38 14 68 30 62 54 26 53 8 34 33 71 92 17 65 57 16 44 91 87 48 52 9 27 5 32 46 18 80 75 84 7 28 29 39 24 58 64 3 10 15 50 69 49 21 90 13 40 22 20 85 66 74 6 25 41 12 60 45 72 63 43 73 76 79 42 37 31 82 2 19 61 47 77 51 83 11 56 81 59 4 67 36 89 78 55 23 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.75 13 0.26 14 0.26 2 -0.02 8 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 anion 1 16 hydrophobe 16 0 0 0 0 0 0 0 1 1