17758879 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 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 34 34 35 35 36 37 37 37 38 38 38 12 15 24 37 33 38 9 19 39 13 15 40 10 14 9 10 12 11 15 17 18 16 14 20 21 25 26 22 41 23 42 29 30 27 43 28 44 24 45 24 46 31 47 32 48 28 49 50 34 51 35 52 33 53 33 54 36 55 36 56 57 58 59 60 61 62 63 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 10 12 9 5 11 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.8081 1.2158 -6.3906 -1.0126 -0.1302 3.2286 1.8121 -0.2838 -0.8176 1.1743 -2.2852 -1.1249 3.9172 3.1986 1.8683 -1.0943 -2.874 -3.076 0.8528 5.2979 3.8871 -4.2535 -4.4556 -5.0443 -1.3079 -0.8526 5.9723 5.268 1.8574 0.8312 -1.2797 -0.8245 -1.038 2.8403 1.8141 2.8186 -7.1391 -0.7622 -0.5141 3.7529 -2.2765 -2.6302 5.8535 3.3514 -4.7066 -5.0101 -1.4937 -0.7013 7.0461 5.794 1.8857 0.063 -1.4461 -0.6355 3.6231 1.7977 3.5841 -7.074 -6.8532 -8.1902 0.2329 -1.5536 -0.7766 0.4128 -0.0563 -2.0432 6.2743 -2.1823 0.3105 0.238 -0.1458 -1.2126 0.0757 -1.4314 0.8103 0.4851 0.4464 0.1024 2.2491 -2.1899 -0.8787 -3.0467 0.6931 0.6207 -2.3955 -1.0842 -1.8427 3.2184 2.6324 0.8653 0.8293 -3.5078 -3.4485 4.5711 3.985 4.9544 -4.3709 -4.3115 -4.7727 -1.4494 6.5957 -2.4412 0.3387 -2.6253 -0.2851 0.7223 0.5946 -2.9861 -0.6261 2.9379 1.9014 1.0275 0.9634 -3.1994 -3.1084 5.3219 4.2127 -4.7289 -4.6241 -5.4441 -0.3563 -1.8605 -1.7106 6.2643 6.2148 7.6874 2.0462 2.6932 -0.2936 -0.2618 -0.995 1.6286 -0.7929 0.3271 -0.3122 0.325 -0.3074 1.1085 0.4246 -0.7714 1.6713 0.748 0.7044 -1.3147 -0.51 0.4317 -1.9762 0.709 -1.3102 -0.2982 1.728 -0.5712 -0.7757 -1.9785 -1.3608 0.8255 1.3888 -0.9105 0.0695 -0.8762 1.3102 0.4593 -1.3533 -1.6291 -1.8989 2.4981 1.5006 -2.1093 1.365 -2.922 1.5005 -2.1221 2.7614 -1.3606 -0.7799 -2.9193 -2.4028 1.5132 2.1565 -1.954 -1.5383 2.3502 0.8369 -1.3287 -2.3275 -1.1924 -1.9448 -2.2835 -1.7124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010EFA9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 160.7229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18127137381698617633 10190108 129 18198369358131041539 10190206 1 18337690663030560812 102385 1 18122907525590178558 10675989 125 18339364170656025044 10930396 42 18054481846756811088 11421498 54 18409726265981669707 11578080 2 18115305558020008223 12058002 1 17532683211273731262 12788726 201 18334569140201603448 133893 2 18189055283605704826 13617811 41 18339360868052728844 13911987 19 18118139171235635590 14068700 675 17988646367234322345 14400156 413 18335967698335047509 14725015 67 18343013433138567104 14955137 171 18196096770601705547 15198563 99 18411425003052627645 15219462 58 17983824871291733808 15439362 3 17618781363325938500 15664445 248 18339644550394872037 20600515 1 17982994933027620720 21641784 216 18411147934574672988 22311459 1 18338515374119449447 23558518 356 18048313349542136851 24771750 20 17830743415241931565 266924 87 18411700946121236710 283562 15 18411989061301944720 3178227 256 18122917679415495787 3388396 114 18410867555062335014 350125 39 17764314938053889721 469060 322 18339658813928683969 5081480 168 18119792854489573693 5252454 2 17983879799639350464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.6 10.34 8.38 1.89 4.81 10.65 -0.33 -6.69 4.71 2.29 1.03 -0.58 0.56 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1647.771 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 394.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 60 59 31 66 50 6 40 29 14 57 15 67 52 45 11 3 43 54 32 12 38 33 20 24 16 8 10 55 42 5 7 56 64 51 53 49 37 61 28 47 36 46 13 17 23 58 21 39 48 62 63 44 4 65 9 19 34 26 25 41 2 18 27 35 22 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.57 10 0.44 11 0.03 12 0.47 13 0.12 14 0.18 15 0.63 16 0.09 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.28 39 0.4 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.63 8 0.03 9 0.07 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 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 11 17 18 22 23 24 rings 6 13 14 20 21 27 28 rings 6 16 25 26 31 32 33 rings 6 19 29 30 34 35 36 rings 6 6 7 10 13 14 15 rings 38 0 0 0 1 1 0 0 1 8