67193672 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 61 62 63 64 65 66 67 9 9 9 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 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 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 19 20 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 34 35 37 34 35 36 12 46 14 48 21 10 13 15 15 20 18 21 26 11 14 38 12 39 40 13 41 42 43 44 45 16 17 47 18 22 20 21 23 24 25 49 27 28 29 30 50 51 52 53 54 55 56 57 58 31 32 33 59 35 60 34 61 36 62 63 64 65 36 66 37 37 67 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 10 7 11 14 38 1 1 12 4 13 11 41 2 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 61 62 63 64 65 66 67 -6.2201 -4.7533 -2.7749 6.4393 5.1232 -0.5385 4.6811 3.057 -0.6462 5.8472 7.0476 6.4908 5.0692 5.9345 3.3581 2.417 1.0809 0.7318 -2.6718 1.7482 -1.1938 0.0775 -3.677 -3.0251 -2.7589 -1.3938 -0.5362 -0.2724 -3.76 -4.5083 -1.4996 -0.1872 -1.2355 -5.4223 -4.6739 -1.8492 -5.5051 5.823 7.8901 7.3762 7.0837 5.0637 4.4112 5.5981 6.9601 6.0426 2.6902 5.198 1.5451 -2.4158 -4.0771 -2.8467 -1.9232 -2.7646 -3.6808 -1.9048 -0.6974 -2.1031 0.2058 -3.1115 -4.4885 -1.9896 -0.7577 -0.416 0.8728 -1.5058 -6.2161 0.1416 -1.3993 -4.4794 -0.4782 2.1826 2.457 -0.1902 1.5011 1.3186 0.6542 -0.2354 -1.1543 -1.4329 1.0412 0.1838 -0.8299 -0.4682 0.877 2.611 1.8142 2.1224 -1.5113 1.4539 3.3868 3.6542 0.9034 -2.0174 -2.008 0.5351 1.3212 -3.0203 -1.51 -3.0109 0.2696 -0.5168 -3.517 -0.6495 1.5415 0.3702 -0.8337 -2.065 -2.2571 -1.6697 0.2327 1.3152 -1.088 -1.8808 2.4095 2.8801 4.2951 3.6984 2.8042 4.3623 3.2839 4.2436 1.7249 0.5363 0.1173 -1.6397 0.6033 2.0127 -3.4255 -2.0245 -0.4437 -1.6766 -3.4001 -1.4686 -1.9311 2.3003 -0.7457 2.4193 -1.9796 1.5008 0.0116 -0.1604 -0.5165 -0.2857 0.0942 1.1681 0.6865 -1.7586 -0.1194 -0.2012 -0.3335 -0.3794 0.3886 -0.2896 0.5038 -0.421 0.3158 1.69 -0.7513 -1.711 0.7249 -1.6768 1.362 -0.7965 0.615 2.0872 -1.7866 -0.8627 1.2957 -0.6407 0.1834 0.3597 0.443 -0.7648 1.2924 -0.0357 1.5305 -2.4164 -2.0274 3.0645 -0.1835 -2.9222 -0.3299 1.782 1.6983 2.601 -0.6835 -1.7719 -0.657 -2.189 -2.4709 -1.4504 -2.5814 2.2304 -1.6309 1.4962 2.8687 2.1769 2.3046 -2.7637 0.1317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04014B4800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.1438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18270692952716440958 11007060 377 18334020484416723656 11135926 11 18266452114966806941 11488393 25 17414728574408733671 11513181 2 18057889030963874903 11578080 2 17344335903210155098 11607047 403 15259694937112136717 12788726 201 18410860988157442474 131258 38 17103978379354807187 13140716 1 18198623430788712766 13692115 27 17841997985551086462 14068700 675 18273205418300668389 14856354 85 18273215321919558607 14866123 147 18410005563626856130 15328829 1 18041545984854775922 17492 54 18411414030016762143 17980427 23 17968676929413072877 19958102 18 18059582364653847198 20775438 99 15900612406911234271 21814621 53 14620527687429228204 23559900 14 18113898307996844077 23569943 247 16986608442521107558 25147074 1 18260266395882394028 3383291 50 18342453729827324746 392239 28 18340780281761593057 4403749 210 18338223882730501680 484989 97 18194109953955958767 5085150 59 18339631236117489433 5171179 24 17626403224320085583 70251023 43 17402325370678714611 9896288 288 17915184516148167273 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 707.07 14.87 4.09 1.88 19.11 1.43 -0.27 -2.07 -1.25 -4.37 0.47 -0.12 0.18 -1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1535.028 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 48 74 24 30 82 91 77 83 61 70 85 54 21 62 79 14 43 44 34 26 87 84 32 64 56 88 60 86 18 90 80 53 59 23 37 94 55 4 73 33 76 67 28 3 57 92 12 11 19 93 47 40 51 65 17 72 9 46 68 16 35 78 31 45 58 49 71 41 52 27 50 42 25 20 81 5 69 29 66 15 22 13 2 89 75 10 6 38 8 63 7 36 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 0.37 12 0.28 13 0.37 14 0.28 15 0.41 16 -0.15 18 0.12 19 0.2 2 -0.19 20 0.16 21 0.57 23 -0.14 26 0.3 27 -0.14 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.19 35 0.19 36 0.19 37 -0.15 4 -0.68 46 0.4 47 0.15 48 0.4 49 0.15 5 -0.68 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.84 8 -0.62 9 -0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 3 19 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 27 28 31 33 36 rings 6 23 29 30 34 35 37 rings 6 8 15 16 17 18 20 rings 37 2 2 0 0 0 0 0 1 1