68297126 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 35 16 8 8 7 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 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 15 12 16 7 10 13 23 12 17 7 8 24 25 26 27 15 28 29 11 12 14 11 13 30 18 18 31 32 33 17 19 20 34 21 35 22 36 22 37 38 39 40 41 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 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 33 34 35 36 37 38 39 40 41 7.8 -3.1288 2.5537 3.3141 -2.6003 4.1016 2.6728 5.1198 -0.6811 1.6207 0.2774 -2.0705 2.0055 -0.2963 6.5291 -4.4323 -3.9546 1.0469 -5.7804 -4.8605 -6.6557 -6.2039 3.6226 4.3446 4.1736 2.4056 1.9879 5.071 4.8644 -0.0137 -0.9942 6.828 6.6455 1.2725 -6.1402 -4.5182 -7.7033 -6.8993 4.7056 3.1534 3.3828 0.5171 -1.416 0.8036 -1.8435 0.6989 2.4237 1.8942 1.352 -0.7578 -0.1535 0.207 -0.3854 -1.4788 -2.083 1.92 -0.3364 0.7411 -2.4435 -0.4357 1.7536 0.5797 1.6611 -3.2182 2.7786 3.2815 1.5924 2.6899 0.5117 0.952 1.2418 -2.886 2.3035 2.7055 -3.4915 -1.2771 2.6029 0.5221 2.4415 -3.3282 -3.8638 -3.5251 0.9092 0.8413 -0.8546 -0.4473 -0.5372 0.0377 0.0474 0.4369 -0.1317 -0.5489 -0.442 -0.021 -0.3457 0.0715 0.4536 0.5123 -0.2399 -0.0356 0.8923 -0.6239 0.4993 -0.2489 -0.2247 -0.9714 0.7162 1.0686 -0.2668 -0.2663 1.4261 -0.6079 0.2886 -0.5258 1.2053 0.1292 1.4765 -1.2085 0.783 -0.5455 -0.3436 -0.9749 0.799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041221A600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.6716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114184171912536656 10319926 262 17749115516612302946 10411042 1 17835523722475440718 10835480 77 18336824192033954037 12107183 9 18334849559476423120 12403259 415 18114180783831946509 12507560 40 18334861602137134743 12633257 1 16153992451553502613 12769317 202 18272365403816367089 13402501 40 18409166632001970237 13631057 29 17843957277344733807 13690498 29 10735886053699167465 14170010 4 18411421687832752622 14251764 18 18040713701765592552 15196674 1 18335145267837375055 15475509 35 16660916665770576162 15927050 60 18411135883429826494 17844677 252 18268157470365004133 18335252 98 18339645642245259483 20554085 129 17703496784399018690 20567600 254 18335692862813344709 21033648 144 18335976489916545079 21033648 29 17386284278008150341 21033650 10 14333141753852215587 21267235 1 18189069599037403979 21403212 168 18343297077263250458 21452121 103 18408322181180072122 21774942 28 17203058382847689688 21859007 373 17387115487023232341 23559900 14 17895770508198310783 2838139 119 18201431523378233324 335352 9 18411699916083368980 3411729 13 18334856117632845762 350125 39 18335425608130284596 3545911 37 18409735075133660509 4073 2 18114189665302497451 4093350 32 17346604037079917782 4340502 62 18410858776217421902 445580 126 18342739611250285089 5104073 3 18260839159572284611 5265222 85 17976551821450311820 5385378 56 18412263922361264114 59755656 215 18410858746437844828 7226269 152 18060139894722518328 9995097 60 18408888438216100342 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.4 18.33 2.89 0.86 6.18 1.28 -0.09 -11.32 -5.06 3.19 0.21 -0.03 0 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 970.633 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 54 41 46 12 74 31 35 22 18 80 47 3 21 81 17 39 75 7 52 28 33 55 36 9 45 44 24 43 59 56 50 70 34 77 4 64 76 66 16 51 6 73 26 8 29 23 57 60 15 30 5 63 68 49 40 20 1 83 37 71 27 61 42 10 48 69 25 79 78 14 58 53 19 82 11 38 32 72 67 13 65 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.23 10 0.08 11 -0.15 12 0.33 13 0.08 14 -0.15 15 0.23 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.36 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.57 7 0.28 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 5 12 16 17 rings 6 16 17 19 20 21 22 rings 6 9 10 11 13 14 18 rings 23 0 0 0 0 0 0 0 1 1