3579612 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 8 7 7 7 7 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 2 1 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 20 17 6 7 15 21 10 16 17 5 18 46 20 8 11 12 9 13 14 10 22 23 10 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 18 19 20 45 47 2 1 1 1 1 1 1 1 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 1 1 1 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 45 46 47 1.701 -3.3415 0.9597 4.0822 5.3376 -2.6023 -2.6394 -1.1169 -1.1515 -0.4333 -3.2067 -2.7609 -3.2753 -2.8083 -4.8217 1.2223 1.97 3.363 4.1493 5.3727 -3.3369 -1.0749 -0.5693 -0.6293 -1.1043 -0.496 -3.2533 -2.5973 -4.2146 -2.2738 -2.3033 -3.8099 -2.6917 -3.314 -4.2907 -2.3311 -2.348 -3.8602 -4.9359 -5.3037 -5.2793 0.881 0.7514 2.2891 3.8986 3.8026 6.2881 -0.0534 0.0244 -0.0357 1.0467 0.7814 1.3508 -1.3241 1.2319 -1.2438 -0.0177 2.4866 1.727 -2.4366 -1.706 0.0436 -0.0642 -0.0531 -0.0679 -1.1362 -0.5536 0.028 1.2509 2.1233 -2.1527 -1.2526 -0.0201 2.2111 3.3953 2.7632 2.6903 1.0121 1.8477 -3.3626 -2.1528 -2.6872 -1.0087 -2.6837 -1.7997 0.0412 -0.8285 0.9323 -1.0107 0.7787 0.0066 -2.1845 2.0154 -1.0464 -1.9106 0.3896 0.2826 -0.0488 0.3508 0.0364 0.0457 0.4304 0.4393 -0.1054 0.8959 -1.4434 0.9127 -1.4316 0.0373 1.726 -0.7076 -0.2661 -0.0075 0.3742 1.4184 1.526 0.0946 0.1099 1.5359 -1.1966 1.9555 0.8195 0.5715 -1.6404 -2.1253 -1.7305 0.8424 1.9704 0.5901 -2.1182 -1.6218 -1.7181 -1.0476 0.4803 0.4736 2.1511 2.2328 1.945 -0.0767 -0.145 0.6687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00369EDC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.2459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.67 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260263023325900732 10646746 165 18411139130429285640 10680689 15 18202848772654837454 11315181 36 18187365454697872096 11370993 70 18411417285270228262 11405975 8 18340206289621164354 12107183 9 17832984945509230802 121448 382 17676204705882910219 12173636 292 18197225737310610229 12236239 1 17749107789897259946 12403814 3 18131073778901542455 12633257 1 16844739758178910667 12670546 56 18260823783199052090 128620 24 15123789570174278236 12916754 54 16081941480355365807 13167823 11 18409165502799734626 13583140 156 17988350529918394954 13675066 3 17530973436559537440 14004511 7 18187933841499712800 14142880 1 18264492793799354981 14251751 93 18187079507884785199 14289901 80 18342454872377685730 15042514 8 18264496246826525451 15375358 24 17560805385574766772 15788980 27 18273214197102369502 16945 1 18410862053831317755 17349148 13 16877659089164303330 18186145 218 16588024649612185158 18927931 339 18341619234581701286 19489759 90 18410851062514238954 200 152 16370725950321986297 20279233 1 17489314078701000183 20645477 56 18338804411884487853 20645477 70 17059784304213553366 2306618 200 17312815000939019943 23402539 116 18409443717278926838 23557571 272 18272942600281596132 23559900 14 18200313192052832246 3545911 37 18411421692085456724 4214541 1 18409167692968993112 474 4 17531536502635597964 5104073 3 18410570674517630890 559249 180 18265046934389554946 573450 72 18334570227139539698 58051976 100 18408608062819810238 633830 44 16153718574648121654 67856867 119 18042691791840460156 7495541 125 18059852917623162808 7615 1 17822871873526947316 77779 3 18410857659794976202 9709674 26 18341057337101274958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.8 10.42 2.06 1.27 11.57 0 -0.25 0.07 0.5 -2.84 0.22 -0.34 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 788.412 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 15 8 24 27 22 11 14 38 29 26 32 30 20 6 28 39 35 17 33 5 37 25 13 9 36 21 40 41 12 34 10 7 19 18 16 2 31 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.57 10 0.3 15 0.5 16 0.3 17 0.71 18 -0.24 19 -0.15 2 -0.96 20 0.14 21 0.45 3 -0.66 4 0.3 45 0.15 46 0.27 47 0.15 5 -0.71 6 0.5 7 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 cation 1 2 donor 1 4 donor 1 5 acceptor 3 6 11 12 hydrophobe 3 7 13 14 hydrophobe 5 4 5 18 19 20 rings 6 2 6 7 8 9 10 rings 20 0 0 0 0 0 0 0 1 3