43840729 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 8 8 8 8 7 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 1 1 1 1 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 14 16 13 6 6 11 12 13 19 8 9 24 25 10 26 27 11 28 29 12 30 31 32 33 34 35 14 15 17 36 17 18 37 19 20 21 22 38 23 39 23 40 41 1 1 2 1 2 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 1 1 1 2 2 1 1 1 1 2 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 -0.3081 2.2428 -3.287 -2.0472 2.6493 -2.8316 4.5108 5.5685 3.3491 5.1089 2.2366 3.8813 1.9314 0.7007 0.3467 -1.317 -0.9636 -2.4916 -3.2194 -2.9007 -4.3564 -4.0379 -4.7658 5.0006 4.1474 6.4305 5.9345 3.7161 2.9048 4.9213 5.9387 1.5136 1.7044 3.8239 3.951 0.9547 -1.5705 -2.346 -4.9346 -4.3564 -5.6511 0.3235 2.4384 2.4542 1.5692 0.29 1.4595 -2.021 -1.0086 -2.1358 0.4474 -1.1153 0.7091 1.2532 0.8348 0.8587 0.0176 0.328 -0.5427 0.1567 -1.8165 -0.4177 -2.391 -1.6916 -3.0009 -1.7878 -1.0936 -1.275 -2.0706 -3.1346 0.7751 1.0573 -1.1707 -1.4017 1.7868 0.2242 1.2133 0.1916 -2.3796 0.1148 -3.383 -2.1389 0.1878 0.3651 -0.3387 -1.9194 -0.4772 -0.9489 0.1638 -0.2737 -0.8214 -0.2786 -0.5832 -1.1465 0.2517 0.9414 2.2704 1.045 2.3378 0.439 -0.5236 0.8334 -1.0918 0.2652 -0.6974 0.2265 1.1715 0.3996 -1.2733 -1.8525 -0.7242 0.7513 -0.6566 -1.4056 0.3299 -1.3393 -2.1261 3.0904 3.2218 1.5805 -1.8432 0.5718 -1.1397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029CF4D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.6454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18272650160654279542 10498660 4 15285356245086165893 10730089 88 18186523206836371043 11578080 2 17417515926822227744 12553582 1 16343706538437693228 12633257 1 16772961453327428255 12670546 177 18260831509708074046 13224815 77 17060342881694905918 13544653 18 17561366141243102322 13944108 23 16167191723420890580 14251751 18 18412821417084233822 14251757 17 18410853235499152706 14251764 30 18192158298956470683 14787075 74 16845291696379023736 14790565 3 17474952021891895817 14840074 17 16056594387234049984 14910302 57 18338505434873620611 15475509 8 18335132121322160735 17349148 13 17988931063436400922 1813 80 16056884649618812312 19433438 38 18409167718533133574 200 152 18060705004437366370 20626108 58 18339069420246684522 20775530 9 17698434769766602231 21033650 10 17459476550686829268 21304303 282 17125640510336089016 21756936 100 16515973553728361985 21857420 4 13642897662247413518 22393880 68 18335138644676304622 23402539 116 16877941655046889340 23557571 272 17896037814066875275 23559900 14 18337662122456264241 23598288 3 16916240848797890553 2838139 119 11603088526926853799 339767 52 16128656349211409783 439807 62 18338234998449138471 46194498 28 18187928455515934508 474 4 11891598144587230163 4921388 177 17604158098703959291 5283173 99 18189049807479795164 7399639 24 18123461949849219360 7970288 3 16702030793639890190 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.89 11.1 2.42 1.6 5.61 0.26 -0.58 5.54 3.6 -0.34 0.17 -0.83 -0.59 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.846 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 78 12 58 55 67 91 84 71 90 40 86 6 29 73 31 22 64 66 26 56 8 59 38 10 21 23 69 20 88 89 65 93 24 62 18 57 37 46 68 92 81 32 7 34 61 42 35 75 94 77 87 44 3 53 85 36 79 60 95 17 11 30 48 63 4 41 72 2 33 28 39 80 13 76 51 25 9 14 5 82 45 70 83 15 49 52 19 54 27 50 16 74 43 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.28 11 0.3 12 0.3 13 0.71 14 0.05 15 -0.15 16 0.09 17 -0.15 18 0.05 19 0.13 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.52 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 5 -0.66 6 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 14 15 16 17 rings 6 18 19 20 21 22 23 rings 7 5 7 8 9 10 11 12 rings 23 0 0 0 0 0 0 0 1 1