6918391 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 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 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 2 5 7 9 4 8 16 4 6 10 17 18 19 6 20 21 22 23 24 25 26 11 13 14 27 12 15 28 29 30 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 7 5 9 2 1 2 1 4 8 16 1 1 3 4 6 10 17 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 -1.1243 -0.758 1.6965 0.7015 -0.0839 1.3619 -1.18 -1.6773 -2.4823 3.1042 -2.8978 4.0306 -1.4202 -2.7821 3.5113 -0.8108 1.5976 0.9328 0.8612 -0.2816 -0.1587 2.0321 1.5236 -2.0048 -0.2553 -1.3377 -3.2666 -3.6675 -2.6486 -3.3466 3.6531 4.1154 5.0383 -2.1063 -0.5733 -3.7783 -2.0674 4.5338 2.8488 -0.8292 0.443 -0.2462 0.8866 -1.9407 -1.494 -0.5541 1.6082 -1.345 0.2012 1.6815 0.191 2.5289 -1.7189 0.5877 0.2011 -0.5125 1.7414 1.2236 -2.8207 -2.2889 -2.316 -1.3255 0.115 -0.1082 -1.4847 -1.4231 0.9785 1.4825 2.6812 0.8538 -0.8215 0.5286 3.3583 2.5074 -2.0806 -1.6755 0.9087 0.5955 -0.4532 0.3725 0.4399 0.1532 -0.165 -0.3837 -1.9718 0.128 -0.0261 0.1794 0.9969 1.3589 -0.8128 1.2225 -1.0388 1.4443 1.5017 0.8047 -0.8754 -0.7917 0.8734 -0.1001 -1.4548 -2.2417 -2.3497 -2.5314 -0.7758 0.671 2.0442 0.9658 2.1444 1.767 1.0946 -0.9615 -1.4847 1.4552 2.0357 -1.2102 -1.8972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006990F700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.9749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922523 26 18201723912414904342 11132069 177 18412268324133036881 11206711 2 18342447166758041964 11680986 33 18126568903706048490 12186901 62 18199210462919155844 12423570 1 16621783766789541575 12932764 1 17632294597100702190 13024252 1 12901536910829071799 13140716 1 17908418405032113082 13380535 21 18269850721822876458 13380535 76 18267578022798497203 13380536 127 18260551138664545906 13538477 17 18186803556489419688 13764800 53 18201159866706791369 14289901 80 16009022934537416508 14614273 12 18337941303635492061 14787075 74 16885562580513508298 14817 1 9605861603820754725 15219456 202 17917718963606624294 15490181 7 17830172407581631259 15775835 57 18200876162684349168 16945 1 18201724019293363671 17844478 74 18341057409809341554 19010151 120 16733265771538111567 19422 9 18113339726024286034 200 152 15213289872404233730 20510252 161 18272653484584212704 20511035 2 18055063264373259118 20525323 117 18271515464137189998 20602899 9 15984812697779501269 20871998 184 18343586256604298461 21296965 12 18271241595479008597 21486144 27 16773519966362938754 21501502 16 18339925892138146611 21524375 3 18054501401051695325 22802520 49 17987810596536470598 2306618 200 17531508932717869764 2334 1 18341049627513314878 23402539 116 18198324324987433926 23419403 2 15334003153794635623 23598294 1 18408605876871172472 2748010 2 18271250400236000254 53812653 217 17917699206509149663 53812653 8 18336835307013118454 7097593 13 17751347396837057538 81228 2 18269547398263161114 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.69 5.54 2.29 1.33 4.95 0.48 -0.27 0.65 1.66 -2.05 -0.06 -0.07 -0.05 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 615.807 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 6 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 0.14 10 -0.28 11 0.14 12 0.14 13 -0.3 14 -0.3 15 -0.3 2 0.14 27 0.15 3 0.14 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 8 -0.28 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 14 hydrophobe 6 1 2 3 4 5 6 rings 15 3 3 0 0 0 0 0 1 1