25382 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 7 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 22 20 21 22 3 4 8 9 5 10 6 11 7 13 7 14 12 23 24 25 26 27 28 16 29 17 30 15 31 18 32 19 33 20 34 35 18 36 19 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 4.8149 -2.35 -2.4021 -1.1084 -1.2677 0.0134 0.0078 -2.3294 -3.6312 -3.5886 -1.054 1.1737 -1.3779 1.089 2.5136 -3.6751 0.0321 -2.5736 1.0969 3.519 5.7731 5.3243 -2.3264 -1.4375 -3.204 -3.6729 -3.6921 -4.5537 -4.4741 -1.8608 1.1921 -0.535 1.8612 2.8428 2.5361 -4.6054 0.0345 -2.6381 1.9185 3.6066 3.1453 5.4082 5.9609 6.7286 6.3658 5.2981 4.7865 -0.5924 0.8792 -0.6063 1.6474 -1.2616 0.97 -0.5108 0.9229 1.5961 -1.3585 3.057 -1.1752 -2.5894 1.7082 -0.5139 -2.6834 3.7747 -3.294 3.1002 -1.261 -1.2807 -0.5287 1.9521 0.4254 0.423 1.5812 2.6412 1.1398 -0.9259 3.6284 -2.2584 -3.1005 1.2769 -0.5148 0.4726 -3.2318 4.8596 -4.3198 3.6552 -2.3054 -1.2835 -1.3072 -2.31 -0.7447 -0.1837 -1.5013 0.2099 -0.5434 -0.6284 -0.1893 -0.1082 0.3326 0.4129 0.3884 -2.1715 -0.1111 -0.3338 -0.1749 0.2557 0.7911 0.9456 0.2968 0.0948 0.3271 0.6736 0.9034 -0.5787 -1.4099 0.8273 -2.5488 -2.5724 -2.6038 0.9852 -0.4296 -0.4827 -0.791 -0.625 0.1662 1.2501 1.572 1.3395 -0.1644 -0.0199 0.2799 1.0234 1.3463 -0.2483 -1.6114 -2.4429 -1.0834 -1.4307 0.8306 1.3321 1.4297 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000632600000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 96.8654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.407 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18042681698767463589 10319926 262 18196347288298224890 10411042 1 18338799038727705731 10967382 1 18265884758133904777 1100329 8 18411142415995397593 11578080 2 16592477684194025956 11680986 33 18268138945670046129 12035758 1 18411706478328920593 12173636 292 17976821982602034260 12293681 160 17981587287377206305 12403814 3 17241050898985267685 12553582 1 18410566271569841243 12788726 201 18196650683859358304 13027679 85 18410854348117091813 13140716 1 18411127065360041873 13149001 5 18337370717451836141 13540713 4 17900529383939716531 138480 1 15528553502661235408 14223421 5 18048868895362057073 14251757 5 18335427841782556862 14790565 3 17979641134658534241 14866123 147 18269563745283177969 16945 1 18121476000337557033 17357779 13 18201990028467192896 1813 80 17986977286776219222 20510252 161 18124876750788931512 20871999 31 18408319973498518215 21339142 36 18410857655004286126 21339142 51 18410009927212687486 22182313 1 18195789972297286168 2297311 6 18339375114496783678 2334 1 18264753515256233769 23352939 185 18270693089405573922 23419403 2 18046606057065547487 23557571 272 18341345404994917774 23559900 14 18266169711427437673 23566358 27 18119542169890632409 238078 22 18410017619725850932 2748010 2 18266437975427806089 2818148 4 18120679043164531809 3178227 256 18264220128043103537 335352 9 18410291432992673703 350125 39 18335140908376971761 394222 165 16883279569177894609 5486654 2 18265338296148852837 70251023 43 18054774342108425951 7237137 82 18260558831188480310 7364860 26 17907579477591073827 81228 2 18057056709108690112 84936 31 17557715951184735511 9709674 26 18122052372032149291 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 447.77 8.45 4.21 1.17 14.1 2.04 -0.49 -6.27 -2.4 -2.69 1 0.26 0.1 1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 961.904 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 246.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 4 1 9 3 6 5 8 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.81 10 -0.15 11 -0.15 12 -0.29 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 0.27 21 0.27 22 0.27 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 5 0.03 6 0.03 7 -0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 6 3 5 10 13 16 18 rings 6 4 6 11 14 17 19 rings 22 0 0 0 0 0 0 0 1 1