44237405 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 16 9 9 9 9 9 9 8 8 8 7 7 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 2 3 4 5 6 7 8 8 11 11 12 12 13 13 13 14 14 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 26 27 28 28 29 29 30 9 10 11 20 15 15 15 16 16 16 13 36 17 35 23 30 14 15 16 18 19 21 22 21 31 22 32 23 25 33 34 24 26 28 27 37 27 38 39 29 40 30 41 42 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 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 -2.8901 4.6294 3.9846 5.6567 2.8181 2.6492 4.6114 4.1044 -4.1789 -2.4574 -1.6857 -3.8696 3.4589 2.1171 4.4404 3.3873 -0.3923 1.3571 1.6221 -2.8947 0.1025 0.3675 -3.3889 -3.367 -2.3887 -2.8578 -2.37 -3.8646 -4.3604 -4.3404 1.7075 2.1826 -0.4828 0.0187 -2.0153 3.711 -1.9985 -2.8382 -1.9762 -3.8682 -4.7487 -4.7147 -2.1944 -1.4715 0.4569 0.3543 2.2075 1.5875 1.9457 -0.7315 -2.4953 -2.9549 -2.2679 0.0796 -0.0348 -0.6166 -0.1699 1.4383 -1.7058 -0.1203 -1.6573 -0.4914 -0.6649 -2.202 0.4602 1.8134 -0.1322 2.175 1.2025 2.7716 2.3826 1.0356 0.6938 -2.078 -0.2682 -3.03 -2.1241 -0.4162 -0.8697 3.2171 1.4862 3.827 3.1101 0.6722 -0.3586 1.2486 2.0392 0.6531 0.2442 -1.8368 -0.971 -1.3462 0.2467 -1.5208 0.8685 1.302 -0.2516 0.0397 0.9337 -0.7116 0.5866 1.099 -0.7462 -0.7848 1.3724 -0.4727 0.1031 -0.2944 -2.0364 -1.5532 -2.4213 0.599 1.8349 2.1351 1.7252 -1.5754 2.198 -1.0818 1.8321 -2.1784 -2.7312 -1.8643 -3.3925 0.3363 2.5378 3.0864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02A3025D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.8546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.726 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18122366587729128231 11370993 144 14346623887710513035 11582403 64 15506554728196323887 11595378 159 17095532789680071267 12173636 292 18131069308162392711 12363563 72 8718244855004942979 12422481 6 18122047716445940714 12596602 18 13984677961545297812 12633257 1 18261111850576171796 128993 33 18264205816720975149 12978246 48 18338241453267785889 13224815 77 18410290336947688516 13544653 18 8502356841828457615 13583140 156 16805313358312672505 14142880 1 18409446973718653399 14251751 93 18409726261934466175 14251764 38 18058719338236213128 14713325 29 18271806860694699947 14787075 74 8862074208902738698 14950920 106 16878234090538033761 15021287 119 17603574215485787674 15119646 57 17203336653673166105 151778 21 18197790894760754855 15183329 4 18259702294841041462 15484559 13 15115967476523503195 17349148 13 18272645719531339266 19930381 70 17263558211428298745 21033650 10 18198930134883465606 21623110 236 18042974366244188053 21756936 100 17917427580256237633 21864079 5 17967248697909327892 23227448 37 18341902878943917105 392239 28 16806186418248924073 460360 51 16806432631401956378 46194498 28 14907026405987579369 469060 322 17822014229146407251 5081480 168 17768824073682998414 5895379 119 18412824711904288240 6287921 2 18262539038444464237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.02 10.87 3.09 2.03 8.5 0.57 0.28 -4.86 -2.71 -2.77 0.34 -1.13 -0.68 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.956 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.3 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 14 87 77 62 82 51 57 83 81 40 61 79 84 17 60 16 46 13 80 33 54 73 75 15 19 41 63 3 52 48 25 74 53 70 2 24 85 39 66 49 7 5 45 47 58 11 44 72 20 6 86 65 71 10 76 4 69 56 55 50 68 12 29 35 37 9 42 34 27 21 28 67 59 78 23 64 38 32 8 18 31 36 30 26 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.45 10 -0.65 11 -0.76 12 -0.62 13 0.42 14 -0.14 15 1.02 16 1.02 17 0.2 18 -0.15 19 -0.15 2 -0.34 20 -0.01 21 -0.15 22 -0.15 23 0.31 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.16 31 0.15 32 0.15 33 0.15 34 0.15 35 0.42 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.68 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 acceptor 1 11 donor 1 12 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 12 23 24 28 29 30 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings 30 0 0 0 0 0 0 0 1 1