2947289 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 35 17 8 7 7 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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 13 9 29 6 11 20 11 17 7 8 19 9 10 21 22 23 12 13 24 15 14 25 14 26 16 27 18 28 18 30 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 6 4 7 8 19 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 -5.2711 2.9555 2.0483 -0.4867 -1.6018 0.6782 1.6039 1.3564 2.2481 1.8224 -1.5804 3.1106 2.6851 3.3291 -2.6523 -3.76 -2.6955 -3.7899 0.3332 -0.5966 1.6363 0.6763 2.2606 1.3224 3.6157 4.0039 -2.6291 -4.5911 1.1543 -2.6555 -1.9146 -3.3477 2.109 1.6712 -0.3935 1.3014 0.4015 2.578 0.8451 -0.8949 0.846 -0.0076 -1.7477 -1.304 1.307 0.4866 -1.1626 -0.7732 0.7863 2.6451 3.2843 3.1174 2.3356 -1.245 0.3321 -1.9574 2.2908 0.8427 2.4018 -2.1332 -0.4369 0.7187 -1.2551 0.3331 0.7424 1.1179 0.3678 1.6347 -0.7872 0.8341 0.1602 -1.4759 0.1453 -1.0098 -0.6177 -0.8008 0.5422 -0.2131 2.0254 0.0695 0.8484 2.305 2.2045 1.7343 -2.376 -1.557 -1.0778 -1.4036 -1.0161 1.0272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CF8D900000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.6876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16733253604444090047 11578080 2 18120918526694973504 11640471 11 12468920982399259321 12251169 10 10879996834906507405 12363563 72 17988359260969709790 12553582 1 18200604574669593658 12616999 72 18041560368230640823 12707595 3 18131631179493239261 12824470 246 18272938185017929129 13533116 47 17844530110123131483 13675066 3 14476971094895653487 14576447 43 18335707113646883694 14787075 74 18272653498012543648 15342168 16 8142085381925705027 15635459 17 18270401719093472019 15664445 248 17751076015007547365 16945 1 18188227432837842832 1798214 55 11097863981587291671 18186145 218 16298387946496147377 20281475 54 18411420596773837883 20361792 2 17632859693968286564 20369508 70 18201994452135691331 20626108 58 18041544842071838650 20645477 70 18059571459915907461 20671657 53 18272931600696031209 21452121 199 18341046312093636954 21713013 43 18333733498716884399 21731516 1 17917438596314744608 23419403 2 17834355031639979808 235170 7 17241033410174364015 23557571 272 17968921094156517381 23559900 14 18334006224766208293 238 59 18187651344189502003 2871803 45 18335144240670388823 31174 14 17917144026346868745 33824 294 18128530664045445057 465052 167 17988088910707817711 474 4 8502384329919708935 621550 34 18052801831375515145 7364860 26 18129939100013046648 81228 2 17127618562109151848 88748 71 18335421201958770467 94968 8 18271529792063725999 960060 61 18336262453113273127 9709674 26 18186803595276182715 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 362.41 8.39 2.97 1.32 9.77 0.93 -0.06 5.77 -2.33 -2.02 0.85 -0.96 -0.42 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 747.552 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 213 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 20 64 34 54 26 10 59 5 77 67 73 41 50 57 61 55 52 11 45 60 82 66 19 25 71 63 37 48 33 72 78 13 12 46 29 74 65 53 81 76 56 38 70 80 58 84 42 39 8 7 18 28 31 6 79 2 51 9 49 32 30 22 27 47 75 3 23 35 43 17 44 83 24 62 40 69 16 15 14 68 21 1 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.11 10 -0.15 11 0.41 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 0.11 2 -0.18 20 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.15 4 -0.87 5 -0.62 6 0.51 7 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 3 donor 1 4 donor 3 4 5 11 cation 6 5 11 15 16 17 18 rings 6 7 9 10 12 13 14 rings 18 1 0 1 0 0 0 0 1 6