1738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 13 13 13 8 13 10 22 12 23 12 6 7 9 12 14 15 8 16 10 11 17 11 18 19 20 21 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 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 -2.4369 -3.2567 4.2974 2.564 0.7244 2.1552 -0.2025 -1.5409 0.3129 -1.9522 -1.0253 2.9909 -2.6304 2.2274 2.6012 0.1128 1.0257 -1.3322 -1.6967 -2.9991 -3.377 -3.3554 4.8377 1.3996 -1.0487 0.4604 0.6116 -0.4354 -0.2193 0.5916 0.3896 -1.6642 -0.8393 -1.8662 0.3234 2.2969 0.4834 -1.1653 1.552 -2.4716 -2.8283 2.8154 1.7599 3.0393 -1.9544 0.8122 -0.5466 0.4813 -0.0914 1.367 -0.5252 -0.8855 -0.7041 -0.3667 -0.0091 0.1494 0.3283 0.2573 0.5452 -1.7244 -1.2159 -1.1049 0.137 0.7298 0.7851 1.4249 0.2503 0.822 0.648 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000006CA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.3905 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18343581863132537248 10857977 72 18335983167899788135 124424 183 18060133216063618566 12932764 1 17847058904581954310 13024252 1 12613021795483436439 13380535 21 18265346001246069047 13764800 53 18340212899196200177 13839132 238 18342460292135744486 14325111 11 18408885109874889454 14897335 6 18263639568148196669 15219456 202 18272658904885863054 15775835 57 18187081715751358528 16945 1 18336554918441892975 18186145 218 16200148816074479812 19049666 15 18200886067121552902 19422 9 17748825224642447306 20510252 161 18411986883447479793 20645464 45 18272374169765081070 20653085 51 17202207309254883053 20871998 184 18339931540020355519 21501502 16 18337666395632362099 21524375 3 18197208157644905645 22445834 79 17530952605936477706 23402539 116 18339634646469592551 23419403 2 16824415461780207943 23500284 214 18271250408826058257 23559900 14 18270409274806213550 2748010 2 18190472558230282247 305870 269 18262798441304860322 369184 2 18131348648018104734 53812653 166 18341051822040941697 6333449 129 18411417297938293693 7364860 26 17981604866593667103 81228 2 18263372524140638275 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.06 5.49 1.91 0.91 3.62 0.15 0.07 2.02 0.84 -1.77 0.32 0.29 0.13 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 505.988 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 11 9 6 13 15 2 10 12 4 14 3 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.08 11 -0.15 12 0.66 13 0.28 16 0.15 17 0.15 18 0.15 2 -0.53 22 0.45 23 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.2 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 5 7 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 3