16775100 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 16 8 8 8 8 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 12 13 13 15 15 17 17 18 18 18 19 9 10 13 19 16 32 14 16 9 14 20 8 10 11 9 16 12 21 22 23 24 25 26 14 15 17 18 19 27 28 29 30 31 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 1.4057 -2.7612 1.0329 -1.4015 2.9957 -0.2838 3.3663 2.1801 1.0423 3.0896 4.7397 4.0312 -2.7436 -1.4186 -4.0252 2.1343 -4.8854 -4.4301 -4.0683 -0.47 4.9823 5.4982 4.834 4.7488 3.528 4.5915 -5.9661 -4.0525 -4.0442 -5.5203 -4.2512 1.0471 1.8872 -1.3079 -2.5472 1.9507 -2.7329 -0.1249 0.2269 -0.5623 0.214 1.5763 -0.3359 2.7183 0.0507 0.7246 0.5505 -2.0034 -0.5733 1.9684 -1.6797 -1.1252 -0.7649 0.4191 -1.1213 2.6363 3.6858 2.7345 -0.581 2.4871 2.4756 2.0705 -2.7442 -3.5275 0.0107 -0.0105 0.5926 -0.0187 -0.5182 -0.0237 0.0186 -0.0003 -0.0063 0.0261 0.0282 0.044 -0.0217 -0.0293 -0.0241 -0.0131 -0.0136 -0.0353 -0.0056 -0.0312 -0.9496 0.257 0.7857 -0.7793 -0.058 0.9849 -0.0121 0.8519 -0.9255 -0.0412 0.0035 0.5573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFF7BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.6715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.657 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412826910684833743 10967382 1 18410575127860697706 11405975 8 18338235960220229625 11471102 20 18411134770673788700 11806522 49 18409450263194116678 12107183 9 17837779919986542441 12788726 201 17273985631998691329 13167823 11 18413669123585216143 13533116 47 18343860018531804413 138480 1 17977945683269901874 14790565 3 18049166854271249964 15196674 1 18410574019574765865 15375358 24 18260265282731522755 15442244 35 18196656185527886953 15536298 74 18412545383915138891 17492 89 18411702067350878531 17834074 16 18410575067794452621 1813 80 17022908943344331181 18186145 218 17749106652221523767 19050596 39 18410855455923060217 200 152 18273494576472042537 20645477 56 18114460059896574037 20645477 70 18343019965134802535 21065198 57 18339361864390325781 21267235 1 18410864269391169367 21421861 104 17752480962901639016 21452121 103 18270390702987960240 21618674 54 18410853278706879061 21673915 165 18338796848394234743 21709351 56 18409724071511825148 221490 88 18409456872916910554 23402539 116 18334287669635871756 23559900 14 18269270175441268954 239999 70 18273221897989190150 2871803 45 18409164415550211215 335352 9 18122626059398263333 33824 294 18408884066145121426 350125 39 18409165515816609196 3545911 37 18410294692503741861 4214541 1 18410855439186452045 474 4 18041563666739585716 474229 33 18265894851069569488 5104073 3 18409729577575600393 543358 83 18267307538484828633 58051976 378 18413105048218410038 59755656 215 18411140199971237670 633830 44 18341328972228295812 7364860 26 18413108334063524702 77779 3 18411419514257573237 8272917 22 18412831256769302412 9709674 26 18408890633197999019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 366.4 10.27 2.85 0.62 5.7 0.44 0 -1.09 -0.15 -1.82 0 -0.06 0.03 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 773.716 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 27 15 40 34 21 30 26 8 3 37 20 24 35 6 23 16 22 39 5 7 36 14 18 4 31 28 17 13 33 38 2 11 10 29 12 25 9 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.14 11 0.18 12 0.18 13 0.05 14 0.71 15 -0.18 16 0.81 17 -0.15 18 0.18 19 -0.01 2 -0.28 20 0.37 27 0.15 3 -0.65 31 0.15 32 0.5 4 -0.57 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 0.1 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 5 16 anion 5 1 7 8 9 10 rings 5 2 13 15 17 19 rings 19 0 0 0 0 0 0 0 1 4