5359717 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 8 8 8 7 7 7 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 2 -1 6 1 1 2 3 4 4 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 16 17 18 18 19 20 21 21 22 23 23 23 15 6 6 5 10 30 9 11 8 9 12 13 16 15 11 18 17 21 24 19 25 17 20 23 19 22 26 27 20 28 29 31 22 32 33 34 35 36 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 -1 4 9 15 7 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 0.2485 -4.2214 -2.0272 -0.6893 0.4002 -3.1267 2.8542 3.9488 1.5009 -1.9336 -3.1324 3.0593 3.7725 -4.3898 1.3589 5.2401 -4.3563 -1.9756 2.5763 -3.1994 4.3506 5.4391 -5.6979 2.2237 4.659 6.1049 -5.3003 -1.0648 2.4701 -0.6969 -3.2117 4.5056 6.4427 -5.5878 -6.4104 -6.1191 -1.9493 -2.2487 -2.2654 -0.3434 0.3942 -1.6982 0.4396 -0.271 -0.1386 0.2703 -0.3828 1.661 -1.551 1.5377 -1.4599 0.2563 0.2488 1.5633 -2.1176 2.195 2.173 1.473 2.2136 2.2239 -2.0507 -0.2741 -0.2397 2.0968 -3.066 -1.2963 3.1978 3.1208 1.8738 3.3032 1.9767 1.8916 0.8029 -1.0909 -1.0276 -0.1887 -0.4723 -0.8282 -0.2195 0.2991 -0.0536 0.0247 -0.2847 -0.8729 0.9885 0.4691 0.6601 0.1543 -0.0631 0.5586 1.165 0.7799 -1.0094 -0.4973 0.706 -1.2799 1.3675 0.547 -0.2938 0.8197 1.6784 -0.5288 1.1987 -1.5169 -0.6049 0.7238 -0.0915 1.6636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051C86500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.84 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.784 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18339078301795752326 10616163 171 18342175591755230215 12107183 9 17905886976882001610 12236239 1 18410573972282412497 12616971 3 18187357693154106154 12644460 14 17676200252661057674 12788726 201 18270392931854758799 13167823 11 18410009935807961718 13583140 156 17315067754298572555 13631057 29 18193554691086349567 13760787 19 18412545405226250256 14341114 328 18411420600710394760 14739800 52 18129926954346791616 15238133 3 17845087376858894088 15250474 111 18338784676272905570 15342168 16 17822587082709045740 17492 89 18411136922294875967 19377110 9 18335698377292715091 20511986 3 18337095813580143009 20715895 44 17689431586485688769 20739085 24 17822017458750713396 21033648 144 17532369949528847988 21033648 29 15410890734577194033 21065198 48 18409444782525761547 21781055 127 16986884428043790435 23402539 116 18341610451573833076 23402655 69 18411419518594576190 23557571 272 17775009023962184086 23558518 356 17975702997492317692 23559900 14 17774165574253788662 25147074 1 18337379487521963659 268830 7 18040989640049170530 335352 9 18260552208892235046 3472631 163 18342181046458557381 34797466 226 17131557248982955172 34934 24 18410013208910696881 3633792 109 18114445796426021055 38570 142 18116460127297469756 4340502 62 17531542996699756137 474 4 18113621200832217520 5104073 3 18260544537273478050 543358 83 18335702724364081490 6034566 193 16809005712107338964 633830 44 18334580148572223526 7808743 9 18272090466011762073 8272917 22 18334581192343981338 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 440.78 12.54 2.74 1.03 1.62 0.4 -0.02 -6 0.14 0.68 -0.08 0.07 0.23 -3.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 973.615 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 6 7 1 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.57 10 0.1 11 0.13 12 -0.15 13 -0.18 14 -0.14 15 0.56 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.4 31 0.15 32 0.15 33 0.15 4 -0.46 5 -0.49 6 0.91 7 0.09 8 0.03 9 0.36 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 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 5 acceptor 6 10 11 14 17 18 20 rings 6 7 8 12 16 21 22 rings 6 7 8 9 13 15 19 rings 23 0 0 0 1 1 0 0 1 1