3209917 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 7 7 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 30 30 30 29 30 8 11 12 13 14 18 6 20 23 7 20 7 9 10 31 15 32 33 16 34 35 13 36 37 14 38 39 40 41 42 43 17 44 45 17 46 47 48 49 19 20 50 21 51 52 22 53 54 55 56 57 24 58 59 25 26 27 60 28 61 29 62 29 63 64 65 66 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 18 3 19 20 50 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -6.8476 3.8652 1.2251 -1.5979 -0.761 -1.9972 -1.4827 5.3234 5.8242 5.9344 3.2598 3.3588 1.7306 1.8295 7.3506 7.4607 7.9636 -0.2331 -0.7265 -0.846 -2.2357 -2.6976 -1.971 -3.2687 -4.351 -3.3891 -5.5536 -4.5917 -5.6739 -6.9019 5.6415 5.4998 5.4539 5.5717 5.6803 3.5222 3.5758 3.6809 3.7067 1.36 1.4157 1.515 1.555 7.7178 7.6797 7.8662 7.8344 9.0558 7.7149 -0.5354 -0.5089 -0.2125 -2.5102 -2.7789 -3.7764 -2.1952 -2.488 -2.0841 -1.1501 -4.3062 -2.5527 -6.3951 -4.6164 -6.7664 -6.1971 -7.907 -1.7783 -0.4161 0.3474 1.7325 2.7335 3.0079 3.6151 -0.3172 0.1739 -1.677 0.8576 -0.8267 0.7563 -0.9269 0.217 -1.6321 -1.132 0.2501 -0.2239 1.5748 -0.0353 -0.5992 0.7557 0.0818 0.8416 -1.3031 0.2164 -1.9282 -1.1685 -3.1971 0.4118 1.1961 -0.4741 -2.4527 -1.9933 1.1233 1.6788 -0.1287 -1.8259 1.7465 0.048 -1.7452 -1.1988 0.9835 0.5108 -2.6311 -0.9738 -1.0472 -1.8668 -0.5302 -1.2894 0.3296 1.0241 -0.5463 -0.4571 -0.097 -1.6715 1.2735 0.0435 1.9223 -1.9055 0.8135 -3.0067 -3.5036 -3.6955 -3.5133 -0.3539 -0.0419 0.8554 -0.6993 1.0328 -0.8021 0.2602 -0.0292 -1.3918 0.3271 -0.4497 1.2734 -0.4607 1.2629 -1.4409 0.2754 -1.0758 0.8441 2.2262 0.4209 2.4197 3.7548 -1.6888 -1.3333 -0.8891 -1.4483 -0.5599 -1.119 -0.6747 -0.4944 0.7307 -1.6103 -2.1968 -0.3598 1.3433 -1.4778 0.2076 2.058 1.5497 -0.7478 -1.2396 0.6009 2.2869 -0.7472 -2.4443 0.4717 1.0696 -1.0545 -1.8515 0.1352 2.3678 3.0242 2.3867 1.6183 3.8729 4.5877 3.8225 -2.6493 -1.8122 -0.8093 -1.7928 -0.2192 -1.2311 -1.5372 0.1796 -0.1964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030FABD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.8668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18335988652747325955 10554248 39 17023474028535178382 10577160 103 17024040448141316340 10674148 151 18334570236046069721 11135609 12 17561366167229106340 117089 54 17829329439121511243 12166972 35 18186519912966097740 12422481 6 12967141535748545673 12539745 222 17704076184003304329 12760667 363 16415755327850693223 12788726 201 18337663110293253689 13583140 156 13479429231815246852 13668630 136 18201722830362974094 13673619 4 17846492651492662144 13690498 29 18187917401050544405 13941219 33 14189571923511620428 14068700 675 18410009944683077580 14251764 30 18342733061683666919 14347332 77 18338793425642780140 14767858 380 17748823029297110430 14931854 50 17458613532785380519 15183329 4 16950558874823547066 15461852 350 18412826855678115734 16994733 274 14707755226869821485 17492 54 15213287643648412381 21150785 3 18335139792007105246 21403212 168 12103854449324403517 22950370 63 18410285939592280517 23198884 109 17167861937462661718 23576562 1 14129634318934946823 2838139 119 15285631062984958908 3552219 110 17632305626207746256 393628 179 10953732343977343887 4107672 100 18187075119230309805 469060 322 18202014204410957617 484985 159 16343697695284634397 484989 97 17314240036765264771 497634 4 17561368361725565240 54039377 194 18411139155693181527 54728670 133 15338571427472190579 6009941 240 17632579306451544233 6086070 43 16008751342871577028 70251023 43 18412542141299434680 999808 66 15985107396902623318 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.63 19.78 2.65 2.26 23.57 1.22 2.21 -15.39 -9.8 -3.72 -0.29 -1.79 -0.38 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 66 12 33 40 38 39 36 48 26 35 44 16 24 46 64 57 30 50 60 23 28 32 29 42 27 49 14 51 9 59 6 22 41 58 62 31 18 52 13 19 15 11 8 45 55 37 65 54 21 20 3 61 2 63 17 53 10 43 25 56 34 4 5 47 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.36 11 0.27 12 0.27 13 0.27 14 0.27 18 0.45 2 -0.81 20 0.01 23 0.4 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.81 30 0.28 4 0.31 5 -0.34 6 -0.42 60 0.15 61 0.15 62 0.15 63 0.15 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 cation 1 22 hydrophobe 1 3 cation 3 4 5 20 cation 5 4 5 6 7 20 rings 6 2 3 11 12 13 14 rings 6 24 25 26 27 28 29 rings 6 8 9 10 15 16 17 rings 30 1 0 1 0 0 0 0 1 1