45906746 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 16 9 9 8 8 7 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 2 3 4 4 5 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 21 22 22 23 8 10 16 21 20 34 20 8 11 8 9 12 20 24 25 11 14 15 13 26 16 17 18 27 19 28 22 21 29 19 30 31 23 23 32 33 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 7 8 9 12 13 26 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 1.8136 -3.2165 -2.8417 2.502 1.3766 0.8149 -0.0785 0.7641 0.5675 2.4098 1.7543 -1.464 -2.2646 3.3872 2.0908 -3.1162 -2.1719 3.7014 3.0629 1.4968 -2.9308 -3.8751 -3.7823 1.1285 -0.1823 -2.0356 3.8898 1.5981 -1.5261 4.455 3.3203 -4.5379 -4.3729 3.1037 -0.0803 -1.5132 2.8611 -4.2805 -3.2893 0.1114 -1.6875 -0.5791 -3.0353 1.1811 1.1247 -1.6629 -0.4668 2.1504 2.0734 -0.4466 0.6508 3.0775 3.0414 -3.5183 1.7884 0.6911 1.8085 -2.9258 -3.8188 -2.5698 2.1846 2.0544 0.6534 3.8362 3.7707 0.7065 2.6944 -4.6063 1.616 -1.6467 1.616 0.3929 -1.3105 -0.7543 0.6026 0.3608 0.9818 0.6027 -0.6311 0.559 0.2645 0.8796 -1.6209 -0.8401 1.0939 -0.1173 -1.352 -0.115 0.819 -1.1152 -0.2858 1.9167 1.1402 0.7396 1.8413 -2.5889 1.9683 0.0766 -2.1152 -1.9753 -0.4996 -0.3099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BC7B3A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.4502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 144 12902919078608223932 11578080 2 11832044097674532751 11582403 64 16053461943310445640 11640471 11 18261385689359798097 11725454 13 16700312356372247072 12054548 360 17471289552917051306 121448 382 18056196010231027136 12173636 292 18194129731055801765 12539773 59 16308555400710833487 12633257 1 12613572697784937572 12788726 201 17396414387640568970 13134695 92 17903075534282339319 133893 2 18336826381802279355 13681431 1 18125169229593362070 14508225 48 16684850121655902486 14955137 171 17549848598107629707 17980427 23 18050813741899170307 1813 80 17834960763082362266 18981168 100 18115891662315740235 20510252 161 18049167957881535931 20671657 1 18267310824425018737 20715895 44 17753580513870637453 20775438 99 15968747007110105031 21524375 3 18116144661374337816 22149856 69 18341897403614956875 22749437 52 18261951976239246180 22907989 373 17761507180229381388 23419403 2 12768503657320549638 23557571 272 17334502000208550856 23558518 356 18340486643738407579 23598288 3 17611179756105363138 350125 39 18263382397975195963 352729 6 18191862538174663322 4017518 198 18201430420864043566 474 4 18334006181874551089 532947 4 18411704266806423598 7364860 26 18340763719877056330 81228 2 17189827173356595954 84936 182 18343299258168088464 9981440 41 18338226193137382459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.91 6.75 4.87 1.52 1.11 5.1 -0.09 -6.96 -1.15 -2.73 -0.2 0.03 -0.4 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 965.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.6 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 27 30 32 31 39 45 6 10 15 26 47 11 17 8 41 38 22 28 14 40 9 33 23 13 48 19 2 20 25 43 35 29 34 37 5 4 16 44 18 24 21 7 12 42 36 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.04 11 0.23 12 -0.18 13 0.03 14 -0.15 15 -0.15 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.66 21 0.19 22 -0.15 23 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.09 8 0.33 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 20 anion 5 1 6 8 10 11 rings 6 10 11 14 15 18 19 rings 6 13 16 17 21 22 23 rings 23 0 0 0 1 1 0 0 1 1