1104 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 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 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 17 17 17 18 18 19 20 20 20 21 21 17 57 21 58 18 55 56 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 20 44 45 19 46 18 19 47 21 48 49 50 51 52 53 54 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 1 1 1 1 1 1 1 1 1 1 1 1 17 1 18 19 47 3 1 18 3 17 21 48 3 1 16 14 46 19 17 49 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 -5.2149 -1.595 -3.9241 1.111 2.3115 -0.1057 3.5373 -1.2968 4.7132 -2.5373 5.9125 -3.7707 7.0764 -4.3078 8.2858 -4.7021 -4.6134 -3.421 -4.218 9.4563 -2.6973 0.8594 1.3776 2.0233 2.5832 -0.3819 0.1504 3.2518 3.8546 -1.0107 -1.5375 5.0027 4.4016 -2.7907 -2.2724 5.6155 6.2356 -4.5562 -3.5214 7.3597 6.7591 -5.1946 -3.5743 8.0151 8.5965 -5.4752 -5.3752 -2.7014 -3.4525 9.7731 9.189 10.3096 -3.3712 -2.3063 -4.3503 -3.1437 -6.0142 -1.1679 -2.1645 -2.6959 -3.7647 1.7101 1.0865 1.7891 0.9168 2.442 0.2262 2.5675 0.0946 3.1942 -0.6291 2.3823 -0.7308 0.9992 -1.551 -2.42 -0.1663 -1.42 -1.8661 1.1128 2.714 0.1037 1.7058 0.7821 2.3683 0.3349 1.9037 3.4402 1.8481 0.7996 -0.7678 1.585 3.1903 -0.456 1.092 3.3085 4.204 -0.0907 -1.6342 2.8852 2.3478 -1.2894 0.2711 0.9552 -1.5076 -2.5381 -0.1206 -0.8663 -2.4368 -1.4832 -1.8081 -0.8646 -4.1709 -4.3707 -1.6562 -2.2973 -1.6121 1.5789 0.3158 -0.1437 0.5714 0.7826 -0.3308 0.0784 0.3635 0.968 -0.5782 0.3098 0.1009 -0.8702 -0.8282 -0.4395 -0.4649 0.0028 -0.8966 -0.1452 1.2372 -1.0284 -0.4954 0.9652 1.4351 1.1168 1.6778 -1.216 -0.69 -0.2751 -0.8103 1.2523 0.7064 1.3827 1.8326 -1.4791 -0.9003 1.0676 -0.038 1.0136 0.4043 -1.2737 -1.6829 -1.7317 -1.1468 0.3262 0.3238 -0.8177 -1.6703 0.7444 0.1596 -0.8277 2.0994 1.0363 -0.5162 0.5662 -1.8339 2.3562 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000045000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.8495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 13118005478460686848 10670039 82 18334008397924779515 10674148 151 17703505507319912801 12645989 146 18128814338367886199 14251740 79 18334573568766566193 14251757 5 18261110833032867731 14461889 52 18272357712458218816 14866123 147 18340772641800503347 14931854 50 18189315988278399151 15183329 4 17603578639202181034 20771845 38 16988275383467701839 21344244 78 11353980351077012409 21360442 43 18335423443693821818 23428019 142 17967813876919433130 23466295 7 18189062065606329353 23559900 14 18269545190983157641 25122255 55 18130796637715580364 395649 100 18334579041034909870 445580 160 18343022186033645718 5047190 19 18335713762472548466 5282940 2 17970614213445908427 57828716 94 16300058014728769170 58902169 19 17604158056265853316 9862886 166 18413108351301689036 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.45 22.31 4.13 1.12 65.97 1.59 -0.05 11.24 6.29 -9.09 -0.77 -0.98 0.38 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 761.903 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 3 104 29 73 1 44 49 22 5 99 95 84 58 6 76 13 54 81 101 89 51 46 93 57 12 56 79 34 45 74 37 100 53 26 10 61 90 8 106 59 47 83 87 14 60 98 107 19 38 20 91 41 17 48 78 11 70 103 40 72 43 50 69 65 63 92 82 68 7 97 28 24 71 42 108 55 52 64 39 15 30 86 21 23 62 80 75 67 31 27 33 18 102 88 25 36 35 94 85 105 16 77 9 96 66 32 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.68 14 0.14 16 -0.29 17 0.42 18 0.27 19 -0.29 2 -0.68 21 0.28 3 -0.99 46 0.15 49 0.15 55 0.36 56 0.36 57 0.4 58 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 cation 1 3 donor 21 2 0 2 1 0 1 0 1 1