7187728 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 44 45 46 47 48 8 8 8 7 7 7 6 6 6 6 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 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 18 18 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 12 25 28 19 10 12 31 9 19 32 8 11 8 9 13 12 14 11 15 16 17 30 20 33 21 34 22 35 20 36 19 23 24 37 22 38 39 26 40 27 41 26 27 42 43 29 44 45 46 47 48 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 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 43 44 45 46 47 48 -2.4638 5.7049 0.9233 -1.9772 -0.2874 -2.3225 -2.6676 -2.4141 -1.6188 -1.8626 -2.0502 -2.28 -3.9882 -1.8914 -1.5787 -1.9496 -4.2606 2.1507 0.868 -3.2123 -1.4808 -1.6666 3.2726 2.1774 4.5307 4.4764 3.3812 5.6239 6.8632 -4.8135 -1.8609 -0.1712 -1.1438 -1.4354 -2.0891 -5.2892 -3.4262 -1.2607 -1.59 3.2464 1.3198 5.3683 3.3891 4.7559 5.5609 6.8396 7.7651 6.9476 0.0035 -0.2648 3.7411 -2.0724 1.7461 -0.952 1.2594 -0.1855 2.1684 -2.8873 -2.3174 -0.7322 1.7024 3.5236 -4.247 -3.1344 3.0575 1.7873 2.5277 3.9682 -5.0507 -4.4954 2.2893 0.6226 0.414 1.5946 -0.072 -1.6809 -2.3137 1.0022 -2.4928 0.7418 4.2951 -4.6871 -2.7149 3.4037 5.0231 -6.1094 -5.1218 3.2033 0.2337 1.977 -0.9671 -2.1001 -1.9235 -3.4015 -1.9289 -2.0685 -2.5357 -0.2465 0.396 -1.6666 0.1142 0.8797 0.0369 -0.1643 0.1673 -0.5377 0.7213 -1.5766 0.0929 0.3543 -0.6807 1.8519 0.28 0.1005 0.2274 0.4107 0.4535 1.7189 0.726 -0.6375 -0.1327 0.608 -0.7555 -0.401 0.1955 -0.0085 -2.584 0.0258 0.4643 -1.6637 2.8453 0.3236 0.5562 0.352 2.6029 1.3116 -1.1767 1.0969 -1.3705 0.1234 -1.4675 0.0847 -0.2919 1.2594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006DAD1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10653451 467 18189621725927005811 107951 10 18338805502895527333 10928967 22 17693390236314308950 10940486 97 18261406550427646020 11227688 84 17693936701987634268 12107183 9 17619087448528884459 12156800 1 16304074586127840739 12553582 1 17475523149404500181 138480 1 17113821787081859169 14659021 117 18339907312362624048 14725015 67 18412262831333906939 14866123 147 18411984641907223811 15320294 125 17824815643177755658 15322534 239 18338797784744772926 15439362 3 17471010277223130925 15927050 60 18124314905391178253 15961568 22 16680904442317131115 16719943 64 18265900151059446674 17627616 140 17472425348365318306 17859628 97 18194683665999566729 19315092 285 15693764535071209239 20775530 9 17756706695399011074 21133410 171 17403677598303863846 21133410 230 17614614364274613819 21133410 38 15097362129781778498 21133665 82 18053951650213380574 21716022 299 16825792853576540247 23559900 14 18341888585509872192 23728640 28 18411703179694095713 24771293 8 14812745018841382624 3298306 158 17906172850027107621 3383291 50 18411416189905868467 3411729 13 17621890790667757857 3737641 26 17690578793323639276 4015057 19 17774702221796431512 404807 14 18123472936645198355 4073 2 18411134767254651464 445580 42 18408042918317377170 4616759 239 18131058339259063968 463206 1 18409448051749994754 469060 322 16906631448068622478 5265222 85 18192164698230998676 5309563 4 17474953602149054130 5385378 56 17835249943937771329 613672 6 17763445606355031666 9709674 26 18342172331938472776 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 10.61 7.05 1.34 22.76 5.72 0.34 -0.28 0.12 -6.77 -2.37 -1.06 1.14 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.392 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 8 12 16 18 2 17 5 3 9 11 10 15 4 14 7 13 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.57 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.54 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.57 30 0.15 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 6 -0.63 7 0.09 8 0.36 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 10 11 15 16 21 22 rings 6 18 23 24 25 26 27 rings 6 4 6 8 10 11 12 rings 6 7 9 13 14 17 20 rings 29 0 0 0 0 0 0 0 1 8