6036769 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 9 8 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 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 22 22 22 18 5 8 9 19 32 23 6 24 25 18 26 27 10 11 14 12 13 16 17 12 28 13 29 30 31 19 23 20 21 22 20 33 21 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 14 7 23 19 37 3 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 7.5158 4.7578 -2.9207 -1.1396 5.2862 6.3631 0.8089 3.463 -3.9262 1.5794 1.3654 2.9065 2.6926 -0.5746 -5.9324 -5.2658 -3.5987 6.9624 -1.5787 -6.266 -4.5988 -7.0018 -0.8979 4.5113 5.7119 7.1508 5.9471 1.1622 0.7785 3.4791 3.1208 -3.2393 -5.541 -2.5835 7.7508 6.2054 -1.2753 -7.3012 -4.3272 -7.1698 -7.9437 -6.7288 2.1466 -0.1696 -0.9393 -4.1724 0.8291 1.6088 -1.3005 -0.5401 0.0347 -0.8642 -1.3565 -0.484 -0.9764 -1.6975 1.9784 -0.3149 1.365 2.7036 -0.787 0.654 2.334 3.0142 -3.0658 1.541 0.3408 0.9125 2.0379 -0.8207 -1.6943 -0.177 -1.0221 -1.8785 -1.3432 1.7069 3.2372 3.4243 0.2275 0.365 3.3632 3.4639 2.5812 3.806 1.3917 -0.7101 0.1832 0.6631 0.1614 -0.5797 -0.1149 -0.5148 0.1023 0.9629 -1.3927 0.7629 -1.5926 0.0941 -0.0608 0.3038 -0.1815 0.282 0.0178 0.2224 -0.2627 -0.1475 0.4099 0.4745 1.0456 -0.8917 -1.4987 1.9664 -2.2435 1.633 -2.5902 0.3964 0.5256 -0.3476 -0.2564 0.6048 -0.2142 0.3835 -0.482 0.8361 -0.501 -0.8534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005C1D2100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.8933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 18261100830603096938 12342043 65 11097848619143252478 12403259 118 17604446183693230527 12760667 363 7925638782286872691 12895836 83 18410009953124903419 12895837 130 18271525390002004813 13402501 40 18412263934566261945 13668630 136 11743831452873938469 13673619 4 10881396535132136294 13911987 19 16701749340623136318 13955234 65 17828209796775745203 14123256 34 9295287248448127212 14251764 30 9223228537808048156 14347332 77 11095900232772157878 14598715 104 18058720442469978760 14739800 52 18334566928578360744 16126227 98 18411422834425633313 1768 4 18272099305402753801 20281389 69 18407760339718557840 21033648 29 18335426763529254027 21095086 4 10809613789137465152 21267235 1 10375866390496401085 21424621 283 18408887330019663979 21756936 100 18338230565435694783 23522609 53 17242183560051810764 25122255 55 9079117782207435764 270888 7 18410291393689205749 2748736 6 18410005524766142836 2838139 119 18270675497879334388 2916195 48 18411421713080394831 3472631 163 18410294713577398748 44249763 50 17702653501597864420 465052 167 11025801994245829522 5104073 3 17821726143872507562 59682541 35 18260843605253930001 59682541 52 16916795011569906582 5969126 39 17983292922238916175 6327066 14 18410853257137019333 636775 72 18268425922885517656 636775 8 11314572197070565480 67856867 119 17972880264072351315 77188 2 17183622092539455539 7808743 9 18408602595178606426 9981440 41 18114192900056540851 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 450.22 19.52 3.65 1.02 6.77 0.96 0.15 -25.17 -1.74 -0.72 -0.62 1.22 0.16 1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 945.509 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 252.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 55 81 49 67 59 41 21 63 30 2 94 15 5 44 68 72 43 19 57 28 38 78 20 92 82 6 90 88 22 9 64 71 42 91 24 85 12 47 61 40 73 18 70 46 17 80 52 58 26 86 53 62 25 14 31 93 11 75 4 34 83 77 23 66 39 84 45 65 37 7 60 32 95 35 56 76 50 8 69 79 89 16 74 13 87 10 29 27 48 3 33 36 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.04 15 -0.14 16 -0.15 17 -0.15 18 0.34 19 -0.05 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.49 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 5 0.28 7 0.03 8 0.08 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 7 8 10 11 12 13 rings 6 9 15 16 17 20 21 rings 23 0 0 0 1 1 0 0 1 2