56593025 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 7 7 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 1 1 2 2 2 3 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18 10 8 9 10 4 5 10 11 13 7 8 19 20 9 21 22 23 24 25 26 12 13 14 15 27 16 28 17 29 18 30 18 31 32 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 2.9485 2.8275 0.9065 0.0337 0.3569 4.4884 3.318 4.2753 2.1793 2.2995 -1.1441 -2.3848 -0.9486 -3.517 -2.4578 -4.7224 -3.6632 -4.7956 4.4125 5.46 3.5317 3.0941 4.7057 4.6916 1.466 1.6758 -1.6593 -3.4882 -1.5937 -5.6038 -3.7209 -5.734 2.1361 -0.1854 1.2084 0.1799 2.451 -1.8085 -2.4915 -0.3484 -1.4999 1.095 0.8016 0.0804 2.1784 0.6823 -1.2213 -0.0175 -1.9212 -1.3194 -1.944 -2.1873 -2.6054 -3.4793 0.3395 -0.1152 -1.5668 -1.6658 2.9884 1.6923 -1.7136 0.4501 -2.9344 -1.8644 -0.0701 0.0505 -0.1052 -0.0085 -0.1992 0.4914 -0.197 0.1296 0.0063 -0.0449 -0.0728 -0.0187 -0.1886 0.5303 -0.5142 0.5838 -0.4608 0.0882 1.577 0.1634 -1.2668 0.2148 0.8638 -0.8571 -0.8189 0.9645 -0.2652 0.9318 -0.954 1.0129 -0.848 0.1298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F8A8100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.4693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.509 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18130786793872213711 10616163 171 18124881410918391255 10618630 7 18408886209175481580 11806522 49 18334857199869411726 12107183 9 18126013659013484833 12553582 1 18411412891354894374 12596599 1 17987817240392396043 12596602 18 17131835407975739122 13167823 11 18341896320244058443 13533116 47 18271523225728825331 13551218 46 18412831283315053307 14178342 30 18124024634089031952 14252887 29 18335420205140794440 14790565 3 17833273399618795804 15196674 1 18410855464507733003 15352361 1 18410011009502494842 15375462 189 18201718504560487417 15442244 35 18412548704162287593 15536298 74 18342175600175833435 15885798 251 18408605833789695305 17492 89 18267022945921790211 1813 80 17676491639694579541 18186145 218 17168140161207099465 19141452 34 18342176631542971307 19422 9 18412830204787255353 20261772 1 18060413616935106454 20281475 54 18411138047644151773 20291156 8 18410009914238088762 20374829 77 18261670385387589219 20645477 70 18261106417484610171 21250096 35 18413106164920443395 21267235 1 18411146839574146891 21673915 165 18413106152104418682 221490 88 18262243346851943755 2255824 54 18048037659833886261 22620623 9 17023449860025587205 22646028 28 18411136943826974675 23463225 33 18413110575983634407 235170 7 15719393918996795670 23559900 14 18411693309574672744 2871803 45 18259980453190434754 3004659 81 18186238411907982454 335352 9 18338517426907816029 33824 294 18337952410932544336 3421961 26 18411417336572056304 4214541 1 18411419471360758289 4283 87 18409438198341481531 4416823 128 18410011005360073132 5104073 3 18343026627098428131 633830 44 17167863080161624825 7064713 232 17632294562403743391 76465 3 18261385603655449354 83771 10 18408322172468831212 9709674 26 18261958573662168115 9981440 41 17257928720484488561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 344.64 9.99 2.66 0.68 1.18 0.3 -0.02 -5.89 -1.3 -1.33 0.26 0.19 -0.08 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 746.025 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.4 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.01.18 1 5 12 8 3 9 14 4 15 6 11 10 2 7 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 0.64 11 0.23 12 0.05 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.66 27 0.15 28 0.15 29 0.15 3 0.83 30 0.15 31 0.15 32 0.15 4 -0.71 5 -0.71 8 0.3 9 0.3 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 6 1 1 acceptor 1 4 acceptor 1 5 acceptor 5 2 6 7 8 9 rings 5 3 4 5 11 13 rings 6 12 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 1