10603 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 7 29 12 14 18 33 19 34 20 35 22 36 8 9 12 10 13 23 11 24 25 11 15 16 26 27 14 17 19 18 28 20 30 21 31 20 22 22 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 7 1 8 9 12 3 1 8 7 10 13 23 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 29 30 31 32 33 34 35 36 0.6818 -2.0472 3.9217 -4.1461 4.8561 -4.4888 0.0908 0.0722 0.9589 1.3604 1.8494 -1.3208 -1.1635 -2.1275 2.0562 3.0129 -1.3755 3.2344 -3.2315 3.7079 -2.4897 -3.4121 0.1305 1.5418 0.3727 -1.8838 -1.2812 1.6925 1.5821 3.3708 -0.6722 -2.6215 3.4514 -4.838 5.0306 -4.4476 -2.9731 -1.7376 2.4921 -0.2708 0.9207 2.3268 -2.0856 -0.6398 -2.0666 -0.0913 -0.8918 -2.5938 0.1254 -0.449 1.0418 -0.5619 1.4366 1.3781 0.2901 0.5832 2.1682 1.5985 -0.6723 -2.9864 -1.8791 -2.7245 -3.5881 1.6511 -2.6594 -1.1881 1.9049 3.1841 2.9174 0.3876 0.2622 3.2085 -1.4775 0.6244 -0.64 1.44 1.448 0.5621 -0.5221 -1.0975 0.7602 -0.5299 0.5073 -0.2556 -0.6789 0.1625 -0.9288 1.1853 -1.133 -0.258 0.5973 0.7951 -0.7169 0.1559 -2.1931 0.8719 1.6657 -1.1903 0.2056 -1.7498 -1.6679 1.9965 -1.8162 -1.08 -1.3775 1.6257 2.1423 0.1536 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000296B00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.0038 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.164 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17986975083172815426 10948715 1 18411141337467625371 11132069 177 18410857685158721439 11640471 11 17416099721326871437 12035758 1 18123462779316075298 12173636 292 18271517719000340894 12202030 40 13768745891063184714 12251169 10 18114177531961350280 12363563 72 11241971464444008096 12382932 28 18334582313114213209 12390115 104 18267037205128648092 12403259 118 18260540130326321425 12633257 1 17968091958877085505 12788726 201 17977383068634821782 12892183 10 17749112209445098529 13140716 1 18334013856664422392 13544653 18 13045945715622256830 13583140 156 16878768435935143892 14178342 30 17749404624389210387 14223421 5 18188213083219978197 14341114 328 17676494959693951089 14787075 74 16885269019340830986 15209294 21 18337663205009400312 15342168 16 18341615863422776645 15534591 1 18202275939786573830 16945 1 18187358813977319294 18186145 218 17988934357449242958 18785283 64 18340211774110310998 19862831 5 11887957652813099768 20157964 124 18122336879825983621 20261772 1 18334298712007332896 20361792 2 12035736392078754007 20510252 161 18197223748218005914 20715895 44 17900532377374173277 21452121 103 18193556658429089617 21524375 3 18341041986597657830 21731228 192 18410005520539305462 21756936 100 18270678796424897308 22149856 69 18122374319493629977 23419403 2 15606742067866674347 23559900 14 18120388553262275359 2748010 2 18044946671013353599 4340502 62 18339929208596652249 474 4 18268988679316886309 49207404 50 18336277742959196993 495365 180 18054783993078534221 58807428 26 18187362078268327211 7064713 232 18410008840528348640 7097593 13 17895460432991977034 7364860 26 18126568907652570710 7808743 9 18267872863983056000 81228 2 17909533301132568366 84936 31 17486767480964653239 90316 7 17458063746690483077 9862522 239 18337374003191195868 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 7.46 2.92 1.26 0.89 0.76 -0.03 -5.67 -3.41 -0.47 0.68 0.24 0.14 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 948.195 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 5 1 6 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.68 10 -0.14 11 -0.14 12 0.28 13 -0.14 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.08 28 0.15 29 0.4 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 35 0.45 36 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.28 8 0.29 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 7 8 9 10 11 rings 6 10 11 15 16 18 20 rings 6 13 14 17 19 21 22 rings 6 2 7 8 12 13 14 rings 22 2 0 2 0 0 0 0 1 693