5388550 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 8 7 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 6 18 5 7 8 6 10 11 9 19 9 12 20 13 21 22 15 23 16 24 14 18 14 25 26 17 27 17 28 29 2 3 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 5 3 19 9 22 6 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 1.8168 -6.454 -1.8356 3.1831 -0.5792 1.8668 -3.0301 -1.8455 0.6473 3.3168 4.2367 -4.2342 -3.0497 -4.244 4.5549 5.4747 5.6338 -5.4587 -0.6688 -3.0258 -0.9443 0.7642 2.5147 4.1265 -3.0584 -5.1748 4.6818 6.3148 6.5983 -2.1585 -1.2709 0.0437 -0.3425 -0.6766 -0.9865 -0.6591 1.4383 -0.1529 1.0099 -1.1139 0.0327 2.1301 1.4273 1.6159 -0.5078 0.8572 -0.6864 -1.7102 -1.7476 2.0275 0.855 1.6274 -2.1764 3.2159 1.9807 2.6768 -1.0982 1.3286 -0.6385 0.4045 -0.1772 -0.0553 -0.3134 -0.282 -0.0188 -0.2052 -0.0915 -0.2994 0.394 0.1116 -0.0746 0.0837 -0.086 0.6075 0.3675 0.2732 -0.6404 0.0048 -0.348 0.2851 -0.6897 0.5896 -0.1012 0.1829 -0.2814 0.9613 0.532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052390600000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.7692 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18337665421523885160 10354089 29 18335419080587005424 10366900 7 16226052167432141616 11287383 113 18410293609691740634 11646440 116 17561082523246594664 11724838 91 18337669823474797606 11796584 16 8358255956099406968 11858739 19 11458415830668028968 12107183 9 17614837414341178952 12166972 35 18408326588297085396 12236239 1 17967531263802313761 12555020 224 8430314606984009625 12596602 18 17894345579408599880 12916748 109 18342178864815156508 13073987 5 18410289177702255224 13167823 11 18335134254845142866 13533116 47 17385997330710471722 13668630 136 14129061408819711283 13914758 101 15936678295214030389 13964095 4 10159704602887004362 1420 363 18334581252231040827 14251732 16 18409167748645254067 14251752 14 11527961031719382842 14251764 18 18186796985959362928 14341114 176 18407762534351777082 14848160 23 17385442141868247227 15188451 53 16226335922956995643 15196674 1 18410292480305570524 15927050 60 17406835558353095245 17492 89 18267303119132981098 17844677 252 18341058415000246890 18222031 100 15285359509688890582 190975 80 18189909776297544027 19433438 28 18409444778294123912 19489759 90 15864065464857357125 20645477 70 17131562639567696118 21065198 48 18260545576370661482 21267235 1 18411143519833192678 21315763 129 18335700516255343964 21652331 79 18411135844410415940 23272321 79 18411419526852415741 23402539 116 18260542325476128711 23559900 14 17981041920892989063 245318 6 17316778873665546556 32948 21 9655575210095149059 34797466 226 17703237307659566596 351380 180 18261110764223732864 3545911 37 18343866619601223798 4214541 1 18408885096715901669 4325135 7 18342455958803945191 474 4 17967819379231234228 474229 33 18411419527248340511 5104073 3 18265339417446177363 542803 24 13973962108077329136 54446538 1 18408884040491602480 59682541 35 18339927133847601131 67856867 119 18115030834768751413 7495541 125 18131347548400761417 77779 3 18339361868310655732 960060 61 10952046784503944536 9709674 26 18338243665249620759 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 359.58 14.95 1.84 0.69 2.15 0.39 -0.01 -0.27 -2.85 0.29 0.12 -0.17 -0.05 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 775.211 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 11 14 6 17 18 12 9 4 16 22 21 1 20 19 23 2 13 8 24 7 5 15 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.57 10 -0.15 11 -0.15 12 0.07 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.48 19 0.15 2 -0.56 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 4 0.09 5 -0.18 6 0.47 7 -0.15 8 -0.15 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 2 acceptor 6 3 7 8 12 13 14 rings 6 4 10 11 15 16 17 rings 18 0 0 0 1 1 0 0 1 1