121841 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 8 8 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 53 26 54 27 55 28 56 25 26 27 28 13 19 21 14 17 22 15 20 23 16 18 24 15 29 30 16 31 32 39 40 33 34 19 43 44 20 35 36 41 42 37 38 25 45 46 26 47 48 27 49 50 28 51 52 1 1 1 1 1 1 1 1 2 2 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 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 48 49 50 51 52 53 54 55 56 0.3927 -4.1695 4.0945 -0.4241 -0.2185 -1.9911 1.904 0.1155 0.563 -2.0196 2.0654 -0.5172 1.5295 -2.5711 2.6254 -1.4685 -1.6368 0.7268 -0.6726 1.6973 1.1534 -2.9927 3.0243 -1.1207 0.3629 -2.9792 2.9302 -0.4033 1.014 2.0032 -3.239 -3.1999 -0.9411 -1.9361 0.5011 1.2475 2.5985 1.2281 3.3067 3.2411 -1.2066 -0.4339 -2.5318 -1.1559 2.1779 1.1643 -2.7412 -4.0003 2.8016 4.0478 -2.1686 -1.0735 -0.1128 -4.1381 4.0108 0.0325 4.1413 0.3742 -0.4348 -4.0956 1.9683 -0.233 0.1018 -1.9027 2.0437 0.547 -0.5348 -2.0328 1.678 -0.6894 0.7088 -1.652 1.5141 -2.588 2.6072 -1.4882 2.9985 1.1361 -1.1358 -3.0016 2.9631 0.3463 -0.4164 -2.9234 1.2083 2.5801 -0.4515 -1.2237 -1.1707 -2.5482 -3.2609 -3.2112 -1.9584 -0.9624 0.4829 1.2314 3.2238 3.289 1.99 0.999 2.7389 4.0138 2.1619 1.144 -2.1832 -1.089 -2.7819 -4.0205 4.0954 -0.1307 0.023 -4.0223 -1.9004 -1.833 -1.944 -1.8946 -1.6415 -1.6141 -1.6682 -1.6448 0.9948 1.0236 1.0028 1.029 2.051 1.609 1.5643 2.0937 2.0733 1.5949 1.5704 2.0701 0.0517 0.0983 0.0705 0.1086 -1.227 -1.1812 -1.2466 -1.2107 2.895 2.4611 2.4481 0.8878 2.9236 2.5233 2.4332 0.8589 2.4863 2.9079 2.3958 0.8231 0.8385 2.398 2.4962 2.9112 -0.2308 0.4661 -0.187 0.5312 -0.1543 0.4617 -0.1163 0.5114 -2.7399 -2.6734 -2.8075 -2.7597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DBF100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.0971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.461 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 17492 54 18333724693870338575 17980427 23 16528298263190746473 18981168 100 17461433908410784666 20600515 1 17985797489266406110 20905425 154 17613968838947006417 238 59 18335128804900532511 2818148 4 17265851732221994454 3060560 45 18048558674169136745 35225 105 18193810709944461954 70251023 43 17477489703830063815 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 509.35 4.61 4.59 2.75 0.08 0.16 0.06 -0.05 1.45 -0.01 1.45 -0.05 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1010.424 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 14 3 17 10 21 7 2 19 16 20 13 5 18 8 11 6 15 4 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.65 10 -0.81 11 -0.81 12 -0.81 13 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.27 19 0.27 2 -0.65 20 0.27 21 0.33 22 0.33 23 0.33 24 0.33 25 0.66 26 0.66 27 0.66 28 0.66 3 -0.65 4 -0.65 5 -0.57 53 0.5 54 0.5 55 0.5 56 0.5 6 -0.57 7 -0.57 8 -0.57 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 10 cation 1 11 cation 1 12 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 1 5 25 anion 3 2 6 26 anion 3 3 7 27 anion 3 4 8 28 anion 28 0 0 0 0 0 0 0 1 1