65280180 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 16 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 20 4 9 5 8 24 9 13 13 6 7 21 9 22 23 11 12 10 25 26 15 27 28 16 29 17 30 14 18 31 32 33 34 35 19 38 19 39 20 36 37 40 41 42 43 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 2 6 7 21 3 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 1.9695 -2.5588 2.0001 3.4275 -1.2054 -0.2468 -1.1761 -3.3368 1.2004 -4.7556 -0.2808 -2.0449 3.2313 4.3354 -5.5953 -0.2543 -2.0184 4.2034 -1.1231 4.2288 -0.8576 -0.3109 -0.5526 -2.5334 -2.868 -3.3922 -5.2388 -4.73 0.3982 -2.7408 4.3566 5.3021 -6.6073 -5.6731 -5.1587 3.2735 5.0312 0.4425 -2.6917 -1.1019 5.1255 3.3491 4.2333 0.4358 -1.2089 -1.5116 0.1725 -0.7577 -1.214 0.7424 -1.3433 -0.8791 -1.8064 1.2856 1.5767 -0.8799 -1.3796 -1.934 2.6631 2.9542 -0.9609 3.4973 0.5481 -1.2537 -2.3039 -0.7786 -2.1134 -2.0744 -0.3882 -1.0938 -2.7761 0.6487 1.1877 -2.4751 -1.0356 -2.2673 -0.9732 -2.6633 -1.3602 -1.405 3.0857 3.6045 4.5699 0.9855 1.0255 0.7938 -1.974 -0.6313 -0.353 -1.1959 -0.3405 -1.4632 -0.1029 0.5945 -1.1834 0.2735 0.8185 -0.8063 -0.4016 0.4357 1.5352 1.0367 -0.5882 1.9141 0.3333 2.0985 0.5781 -1.5831 -2.4241 -1.1019 1.2652 1.1298 -0.4059 -0.2384 1.3792 -1.5443 0.3839 0.0469 1.2846 2.0539 2.2251 2.3365 2.4792 1.7546 -1.1389 0.5024 1.6483 1.6562 3.1655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E418B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.2776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12035758 1 18341615880992913001 12553582 1 18342180015682237247 12596602 18 17894903028231361080 12788726 201 18261407649326875651 12824470 246 17603861187229547778 12892183 10 18265316362362789130 133893 2 17767105880906484431 13583140 156 17845075287174931742 14178342 30 18117555128882796614 15342168 16 15697714912967324994 15420108 30 17342376624702257997 15806764 133 17489032548612251692 17492 89 18335143034033024498 1813 80 18339928224684800443 18222031 100 18130235951247081167 20510252 161 18341342101700674414 20600515 1 17988086711299452759 21069387 34 16660366961058353762 21304303 282 17684337609195662093 21521239 73 12757421800358091955 23366157 5 17686623846119974983 23419403 2 18264469845482852141 23503958 25 18130784521797265792 23557571 272 18271254811019486479 23559900 14 18196374706546489670 23845131 108 17479472136027164353 3187 122 18338221709287009520 33382 64 16732993067396550163 3886686 26 17470435240777915810 5283268 108 18342742952491981865 6049 1 17631462167987776630 633830 44 14261343679118153838 69474 34 18201438116701035219 7164475 11 18263375719232251638 7495541 125 18119263998049974331 7615 1 17895485730428231380 81228 2 18052289261245427287 84936 182 16831776155331420560 90316 7 18343860039194569711 9981440 41 17555426471639150298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 400.5 9.1 3.25 1.83 1.72 3.2 -0.25 -7.76 -5.19 3.32 -0.61 -1.65 -0.16 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 803.106 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 55 57 46 83 24 35 16 71 61 60 84 40 33 91 36 26 6 94 29 22 14 42 88 52 85 79 66 77 41 23 12 49 3 53 28 56 8 68 70 38 75 80 44 11 93 65 47 72 63 82 45 78 58 4 31 43 87 48 18 25 39 37 19 90 20 54 74 34 73 13 81 10 51 7 64 89 92 86 27 2 62 9 50 15 59 76 32 17 69 30 5 21 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 0.18 11 -0.15 12 -0.15 13 0.34 14 0.18 16 -0.15 17 -0.15 19 -0.15 2 -0.9 24 0.36 29 0.15 3 -0.57 30 0.15 38 0.15 39 0.15 4 -0.51 40 0.15 5 0.41 6 0.18 7 -0.14 8 0.27 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 15 hydrophobe 1 2 cation 1 2 donor 1 20 hydrophobe 1 3 acceptor 3 3 4 13 cation 5 1 3 4 9 13 rings 6 7 11 12 16 17 19 rings 20 1 0 1 0 0 0 0 1 3