44601847 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 35 8 8 8 8 8 8 7 7 7 7 7 6 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 3 -1 5 -1 8 1 9 1 1 2 2 3 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 21 22 22 23 23 24 25 26 26 26 28 28 29 30 31 30 13 15 8 8 9 9 27 14 18 11 25 27 41 29 31 14 16 17 20 22 21 32 18 33 21 20 23 25 34 35 24 36 24 37 38 39 27 28 29 30 40 42 31 43 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 10 -1 11 25 39 19 2 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 7.5679 -3.6625 -4.3873 -2.2064 -3.4569 -3.232 2.6003 -3.3366 -3.375 1.4021 2.7401 6.9114 -3.5883 -3.4296 -2.7201 -3.6763 -3.3587 -3.4467 -0.4107 -1.3762 -3.6057 -3.0985 -0.789 -2.1329 0.9905 4.7384 3.2623 5.3363 5.5631 6.7207 7.4566 -3.811 -3.2343 -1.0785 -3.6803 -4.1438 -0.0485 -2.4277 1.708 4.7249 3.2954 5.1813 8.5405 -3.192 1.5512 -0.4191 -0.2508 -4.082 -4.698 -0.9413 -0.4701 -3.8084 1.3573 1.1636 0.89 0.2192 -0.787 2.3995 -0.1092 -2.1215 -2.4498 2.8953 2.0258 -1.4436 3.6432 4.1389 4.5129 2.5057 -0.1683 -0.0285 -1.419 0.9453 -1.5165 -0.3428 0.6614 -2.8905 1.065 -1.6623 3.9397 4.8275 5.4811 3.2384 -2.318 1.8967 1.955 -0.3499 0.1675 -0.4286 -3.075 -2.8898 2.3718 0.2767 -0.7582 -2.393 1.15 0.1161 0.195 -0.1119 -0.0569 -1.0099 0.0663 1.296 -0.6102 0.7428 0.5747 0.0674 1.6958 0.5725 1.0809 1.0795 0.576 -0.1761 -0.2706 -0.0671 -0.194 0.0194 -0.0071 2.0505 -1.3701 -0.3439 2.7579 0.5747 1.4796 1.4735 0.9906 -0.0457 0.6234 -0.3021 0.0566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A891F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.7428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18342190938406433387 10391435 84 18335129930535515536 10462674 296 17697309982525398902 10483366 6 17845066521547900493 10675989 125 16544688154660889648 11227688 84 18053938738866676381 14114206 34 18263905701344120093 14150023 24 17764877892218694857 14279260 333 18264203613741187538 14659021 117 18411692175618930385 14844126 61 18059286570161121757 15439362 3 17182218020659936473 15467298 65 18188489065636229458 16628084 112 18048587128507100309 18927931 339 18341900679540730332 19246450 95 18198088944696614201 19311894 1 18341046427932289918 21133665 82 18054511296619584636 21796203 349 17842301412247467608 23428019 142 18261663779722665047 23466295 7 18335146431494106689 23559900 14 18341884191320712504 25025965 108 17773291471411514814 3383291 50 18411985728924028283 395649 100 18335704923904386146 4073 2 18339647725145837272 44802255 64 17677892319215177237 484985 159 18334859416046299403 49967989 163 18337966606142777918 5309563 4 18196656422009680931 58260988 647 17909533293534716567 613672 6 18124289826270184817 6431902 208 18411981386390455190 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.79 17.34 5.88 1.74 45.8 0.71 1.17 11.14 0.58 -7.98 -3.43 -3.63 1.23 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.101 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.5 Conformer RMSD 7 2010.01.21 1 Diverse Conformer ID List 6 2012.02.08 1 39 72 65 85 57 84 69 98 41 81 3 112 90 83 104 82 97 107 43 63 80 110 67 100 33 79 25 88 87 22 16 68 86 27 111 2 8 95 15 109 73 108 103 19 99 34 50 56 61 105 20 78 64 94 58 17 75 13 14 10 42 40 46 89 48 53 102 55 26 28 91 24 106 11 96 76 35 52 70 92 5 47 12 49 7 101 51 59 36 77 32 74 71 6 9 44 37 66 54 4 93 31 38 62 29 30 18 23 60 45 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.11 10 -0.51 11 -0.37 12 -0.62 13 0.08 14 0.13 15 0.08 16 -0.15 17 -0.15 18 0.13 19 0.09 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.3 26 0.09 27 0.54 28 -0.15 29 0.16 3 -0.52 30 0.11 31 0.16 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.06 4 -0.52 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.52 6 -0.52 7 -0.57 8 0.91 9 0.91 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 15 1 1 hydrophobe 1 10 acceptor 1 11 donor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 6 12 26 28 29 30 31 rings 6 13 14 16 17 18 21 rings 6 15 19 20 22 23 24 rings 31 0 0 0 1 1 0 0 1 2