439217 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 15 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 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 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 6 7 8 9 14 15 11 26 12 27 15 28 16 29 30 13 24 25 12 14 17 13 18 15 20 16 19 21 22 23 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 3 12 14 17 1 1 12 4 11 13 18 1 1 13 10 15 12 20 2 1 14 2 11 16 19 1 1 15 2 13 5 21 2 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 3.7223 -0.4268 -1.0365 -3.5583 -1.8331 2.1431 3.7735 4.0436 4.6001 -4.1349 -1.2121 -2.6362 -2.8135 -0.169 -1.7078 1.2457 -1.0891 -2.8575 -0.1809 -2.7517 -1.7951 1.3151 1.5175 -4.2268 -4.2213 -1.7203 -3.3721 -1.4268 4.6465 4.9732 -0.1949 -1.0255 2.4105 1.6727 -1.9483 -0.4091 0.2103 1.1982 -1.3467 -1.1747 1.2598 0.7355 -0.6159 0.1914 -1.5941 0.6308 1.5778 0.6685 -0.021 -0.4522 -2.5138 0.8116 1.5457 -2.0837 -1.35 3.0551 1.7493 -2.825 0.3251 1.5074 0.0444 0.4385 -0.7438 0.4231 -1.2259 -0.2452 1.6092 -0.7112 -0.3492 0.276 0.0792 -0.1363 0.5646 -0.2703 0.1498 0.0971 1.1223 -1.2086 -1.3476 1.6483 0.7402 1.175 -0.438 0.7282 -0.7247 -0.4935 1.3744 -1.3335 2.0413 -0.7614 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B3B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -4.0076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.132 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10989021 7 18261956378728216389 11132069 177 18412258428533713480 12032990 46 18335145331734396355 12932764 1 17846214492747616590 13024252 1 16805604768039154155 13296908 3 18413389834926174562 14144814 61 18186237329644548824 15219456 202 18059300855037498262 15669948 3 18410571820741265078 16945 1 18130226055615589245 17804303 29 18412548695398084712 17834074 16 18342461387806397382 18186145 218 17095522911735273442 19050596 39 18259701203534193824 20279233 1 17632856421719814518 20281475 54 18341893043247308750 20510252 161 18341897376563472553 20871998 184 18341898489244578855 21029758 27 18115598170194615021 23402539 116 18272645762649726311 23557571 272 18271821128264113118 23559900 14 18341332198260216742 23598291 2 17894927216944249652 43471831 8 18187642453665273635 474 4 16734686379912464084 5104073 3 18409451379901438776 58051976 100 18335425599899162950 6333449 129 18413387614253944309 69090 78 18343297029100933215 90316 7 18186794747274586516 9709674 26 18410302389069675918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 281.19 8.09 1.93 0.9 7.16 0.31 0.1 -1.05 0.71 -1.31 -0.41 0.37 -0.06 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 547.032 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 17 9 13 6 8 16 12 15 7 5 3 4 10 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 1.51 10 -0.99 11 0.28 12 0.28 13 0.27 14 0.28 15 0.56 16 0.28 2 -0.56 24 0.36 25 0.36 26 0.4 27 0.4 28 0.4 29 0.5 3 -0.68 30 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 2 11 12 13 14 15 rings 16 5 5 0 0 0 0 0 1 1