24980515 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 17 16 8 8 8 7 7 7 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 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 24 24 25 25 26 26 27 28 19 3 4 6 13 23 9 11 23 24 40 27 28 10 29 30 12 31 32 12 14 15 18 19 16 33 17 34 17 35 36 20 37 21 22 23 22 38 39 25 26 27 41 28 42 43 44 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 3.1612 2.2894 1.5362 3.1189 -3.4192 3.2047 -2.7465 -6.4089 4.6903 5.1475 2.7702 3.8705 1.1379 1.4744 3.7034 1.2971 2.4037 -0.1944 1.5256 -1.1385 0.5816 -0.7504 -2.5274 -3.9783 -5.1771 -3.9935 -6.3545 -5.224 5.1916 4.9111 5.5467 5.901 0.5997 4.5564 0.2928 2.2454 -0.4996 0.8673 -1.469 -1.9379 -5.2677 -3.0778 -7.3169 -5.2903 -3.3044 -0.8646 0.0821 -1.8713 -2.3215 -0.0273 -0.1605 1.8804 0.0556 1.3199 1.2871 2.082 -1.7065 1.7486 3.3815 3.0617 3.8742 -1.2936 -2.7545 -1.9287 -3.3893 -2.9765 -1.4987 0.526 -0.1389 1.8673 0.5768 2.4934 -0.8387 0.1635 1.0624 1.8705 1.1473 4.0019 3.4563 4.8906 -0.5201 -4.2067 -3.4812 0.4364 -1.1752 2.4174 0.1052 3.5389 -0.5335 1.4179 2.2214 2.0564 -0.6401 0.2594 -0.0212 0.3782 0.4683 -0.2803 -0.1139 -0.4317 0.3733 -0.2788 -0.8805 -0.7206 -1.0147 0.4014 -0.4617 -0.4056 -1.2687 -1.2406 -0.377 0.113 -0.1203 0.4788 0.0246 0.5966 0.088 1.5374 -1.2671 0.29 -0.0905 -1.1334 -0.8494 -1.3649 1.0978 -1.9261 -1.8811 0.1295 -0.4073 0.6685 -0.1457 0.8792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D2C2300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.9712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.775 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18268167391897792270 10906281 52 17824825788254557168 10937287 8 18194123146955508556 11273773 38 18411420613542789573 11513181 2 17987236625823568933 11578080 2 16589744268808412962 12107183 9 18409442588293124738 12173636 292 17910385422712614806 12403259 118 18337100280377818779 12422481 6 18121190157632106794 12633257 1 17749654260172216098 12788726 201 17110718419791662944 12978246 48 18410854331116882713 13583140 156 17387955514097022667 13965767 371 18125409026434026458 14117953 113 18267582416518659324 14251764 75 18265629851709667453 14294032 229 17988645267976278991 14790565 3 18267026231107073909 15001296 14 18335983168032286977 15082195 135 18269537464689855079 15142526 21 17968376869943359377 15297060 5 17988650704565514992 15961568 22 18261114041590157437 1601671 61 18410852149077622314 16760501 71 18409454674468219683 18681886 176 18341890818401788128 20739085 24 18267302032510997234 21033648 144 18042113414205950773 21197605 99 18189627201444818699 21716022 299 15337454262964669783 21864079 5 18338517563798078095 22122407 14 18188214302932746513 22149856 69 17988933237460194595 23559900 14 18129658587378308195 245318 6 18042702761028763373 3388396 114 16902700723789996197 3411729 13 18333455339112164309 38570 142 18041293165826082412 397830 11 18189072953881324393 469060 322 13624644077505322899 474 4 18410290290273104779 5081480 168 18056765316841484214 513532 50 18059584546654969686 54076057 255 18117579343739464126 5895379 119 17979905335840613680 7808743 9 18341893047515999611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.4 12.28 5 1.24 18.47 0.31 -0.49 9.04 -1.1 -3.31 2.1 -0.94 -0.41 -2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 59 64 7 21 71 66 85 67 50 48 79 77 75 47 61 51 68 34 80 31 24 53 73 62 74 23 38 13 22 76 41 10 29 84 44 49 4 5 78 63 37 8 16 46 60 39 82 19 9 28 58 65 56 2 17 81 54 45 25 42 20 26 6 72 43 52 55 27 12 32 69 1 18 83 33 30 11 40 15 57 70 14 35 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.14 11 0.2 12 -0.14 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 1.45 20 0.09 21 -0.15 22 -0.15 23 0.54 24 0.12 25 -0.15 26 -0.15 27 0.16 28 0.16 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.69 7 -0.55 8 -0.62 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 6 9 10 11 12 rings 6 11 12 14 15 16 17 rings 6 13 18 19 20 21 22 rings 6 8 24 25 26 27 28 rings 28 0 0 0 0 0 0 0 1 3