24993923 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 6 26 13 31 15 32 5 9 18 6 8 16 7 17 10 11 19 20 21 12 22 23 13 24 14 25 27 28 29 15 15 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 5 4 6 8 16 3 1 6 1 7 5 17 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 0.9747 -2.6459 -4.0355 2.2711 2.1969 1.0923 -0.2773 3.5774 2.8592 -0.8425 -0.9747 2.9487 -2.1049 -2.2372 -2.8022 1.9571 1.3796 2.7997 3.9001 4.3473 3.5579 2.2473 3.869 -0.3092 -0.5471 0.2258 3.584 1.9581 3.3781 -2.7695 -2.0223 -4.3646 2.6541 -0.7048 -0.9535 -0.7026 0.5528 1.4543 0.8099 1.2106 -1.7537 0.3422 0.6846 -3.0589 -0.2508 0.0917 -0.3761 0.3625 1.7565 -0.573 1.4085 0.6048 2.1722 -1.9281 -1.4955 0.446 1.0443 3.1665 -2.9522 -3.3932 -3.844 0.0003 -0.5354 -0.9536 -0.48 -2.0305 0.364 0.4516 -0.3065 0.2895 0.3059 -0.2664 -0.36 -0.8806 1.5074 0.4125 -0.8655 1.5226 0.336 -1.361 1.3049 1.3131 0.7623 -0.7534 -0.7914 -1.2531 -0.6944 -1.822 2.4394 -0.1296 1.2983 0.7393 -0.2181 2.4656 -2.7574 1.2793 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D608300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.1086 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 10857977 72 15051735326052572689 11137873 295 18188209771557794731 11578080 2 17844217706227502064 12202030 40 17677069999959042762 12553582 1 18193846933751858090 12824470 246 17773014553352283095 12932764 1 17917991697887232561 13083527 12 13682869785274689285 15207287 21 17750229365215284000 15279307 12 18129104604925853830 15375462 189 18060418053335174778 16945 1 18339070617993933492 18186145 218 17168136789446827549 20201158 50 17968099762995978072 20361792 2 18339361859989805022 204376 136 18192714677567581056 20645477 70 18261386745747582095 21731516 1 18195535783606561502 22445834 79 18131075943253615424 2255824 54 18196376033654564276 22802520 49 17749943367232004012 23402539 116 16009574910569984268 23419403 2 14428740991162428200 23526113 38 17969480680664840125 23557571 272 16805040726773851468 23598291 2 18056502589481292408 23598294 1 16987738829955993833 23728640 28 16532844198204797538 5262128 65 15792886345960608102 77492 1 17917436453131338480 81228 2 17972306318612424244 84936 31 17680453304638408741 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 286.1 6.06 2.33 1.32 0.01 0.76 0.13 2.98 0.15 2.97 -0.04 -1.19 0.1 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 579.536 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 33 31 34 60 71 49 5 62 50 52 40 45 56 70 44 51 67 65 6 39 68 66 46 74 24 43 28 72 47 32 58 13 7 69 54 75 73 57 11 16 37 17 27 76 10 9 64 26 4 25 12 18 36 30 20 19 53 8 48 35 21 59 55 2 61 41 14 23 38 42 29 3 63 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 -0.15 11 -0.15 13 0.08 14 -0.15 15 0.08 18 0.36 2 -0.53 24 0.15 25 0.15 26 0.4 3 -0.53 30 0.15 31 0.45 32 0.45 4 -0.9 5 0.27 6 0.42 7 -0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 7 10 11 13 14 15 rings 15 2 1 1 0 0 0 0 1 10