4418237 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 17 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 7 8 9 9 10 10 11 11 11 12 13 13 14 14 16 16 17 17 20 15 18 18 18 8 15 19 8 9 19 21 10 13 14 12 22 12 15 18 23 16 24 17 25 20 26 20 27 28 1 1 1 1 2 1 3 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 7 8 9 19 21 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 -1.9792 -4.6054 -4.0075 -4.5467 -0.2556 1.9326 1.5682 0.1026 2.5295 -0.6845 -2.4538 -2.0063 2.8635 3.0943 -1.5471 3.7624 3.9931 -3.8714 1.7841 4.3273 1.7473 -0.3245 -2.6702 2.43 2.8435 4.0219 4.4298 5.0262 0.6186 0.4003 1.7983 -0.2405 -0.2949 -3.3892 -1.1478 -0.7113 -0.0481 -0.7846 0.0666 -0.3803 0.8773 0.0552 0.0899 1.9059 1.0838 0.4983 -2.4068 2.0092 -1.4374 -1.1343 -0.4213 0.8102 -0.6366 2.6269 1.1671 2.8108 -2.4002 1.2172 -0.3294 -0.8598 -0.7133 -0.7396 0.631 0.5019 0.3289 1.6151 0.2259 1.4642 1.3176 -0.9423 -0.8215 1.0353 -1.2246 0.0688 -0.1394 -0.2358 1.6781 2.5752 2.323 2.3121 -1.7412 1.805 -2.2155 -0.456 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00436ABD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.0592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18342739658410613592 11132069 177 17676487280460821293 11543360 7 18272081695809674311 11759241 127 18187640336404210463 12173636 292 18342730819652365247 12251169 10 15864062204824243808 12633257 1 16732977678344033732 12707595 3 10015587216172949624 12730499 353 18339936973180176947 12892183 10 14779530306274885704 13675066 3 13479126895897003953 14115302 16 14764352643380239444 14289901 80 18341609283532580619 14341114 328 15936695986005377092 15342168 16 18335985354027780829 16752209 62 15123230962416884699 17349148 13 14851606587683740547 1813 80 17342105801772573182 18186145 218 18131077081799718248 19784866 34 18201714098145633648 19786989 88 18337099103567179334 19862831 5 17131835378074153552 20645476 183 17560796637048300831 20715895 44 15720771560443641517 20871999 31 15840979100380916973 21486144 27 18334296426995222891 21524375 3 18261384615950088770 2255824 54 18200031720743705326 23493267 7 16917074373401971719 23557571 272 17604734251086207139 23559900 14 16950851288707712826 23598291 2 17344929424593336146 25 1 18342742940166054098 3060560 45 18272652363924691782 3082319 5 15769505317305962080 4072396 5 15140951834566698897 463206 1 11095895843021209252 474 4 18270678787386439816 495365 180 18411696565386405250 5104073 3 17531529776690452161 5374978 207 15791727499206396629 6049 1 17679018201477439551 633830 44 18059857307021898668 6442390 28 18267875054279187970 7808743 9 17972606764765558732 8272917 22 18200322008808210235 90316 7 15791725330195035197 9925002 15 17111584830580729678 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 381.68 8.7 2.19 1.67 3.34 1.54 -0.32 -5.46 0.05 -2.17 -0.48 0.41 -0.22 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 817.812 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 15 18 9 10 13 12 7 6 5 16 17 14 2 8 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.49 16 -0.15 17 -0.15 18 1.16 19 0.36 2 -0.34 20 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.34 4 -0.34 5 -0.62 6 -0.56 7 0.49 8 0.17 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 5 acceptor 1 6 acceptor 6 5 8 10 11 12 15 rings 6 9 13 14 16 17 20 rings 20 1 0 1 0 0 0 0 1 2