52566610 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 17 16 16 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 2 2 3 3 4 4 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 20 22 22 22 16 7 8 18 22 6 8 21 7 11 12 10 13 14 15 13 21 16 24 17 25 23 19 26 20 27 17 28 19 20 29 30 31 32 33 1 1 1 1 1 1 2 3 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 10 8 21 13 23 9 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 -7.1001 -2.0996 6.9929 -2.0191 1.386 -3.3589 -3.6046 -1.2736 2.4246 0.1393 -4.4592 -4.9087 0.9556 3.0994 3.1435 -5.7601 -5.9797 5.212 4.4931 4.5372 0.8569 7.3233 0.5239 -4.2832 -5.0875 2.5526 2.6315 -6.9922 5.0016 5.0766 6.7929 7.0154 8.3961 1.8662 -1.8001 0.5862 0.7752 -2.6265 0.4147 -0.9605 -0.3035 0.7428 -0.3251 1.2978 -1.4812 0.7913 0.7831 0.6544 0.7863 -0.5855 0.6472 0.7354 0.6068 -1.595 -1.0098 1.788 2.3694 -2.5511 0.852 0.6239 -0.9831 0.7677 0.5454 -1.8123 -0.9895 -1.2155 -0.1528 0.0837 0.1366 -0.0327 0.1704 -0.0349 0.0243 0.027 0.0442 0.0478 -0.0903 0.0297 0.0149 1.2643 -1.1478 -0.0851 -0.0259 0.1003 1.2925 -1.1199 0.1159 -0.6623 -0.0329 -0.1367 0.0758 2.2016 -2.1066 -0.022 2.2529 -2.0617 -0.1425 -1.7108 -0.6203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03221A5200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967254166479030937 10354089 29 16660642964700377444 10411042 1 17905327683138972955 10638233 991 16081094796578132396 106641 1 8286191739590654156 10968037 39 10231757790604945449 11089746 13 17774997999082023457 11315181 36 17917998303778912713 11578080 2 17097755895160287055 11646440 116 18059864999134285537 11719270 70 17703791397517579766 11796584 16 18412829114615096586 12107183 9 16955884741391861017 12166972 35 18409450323303125000 12236239 1 17822008744262212380 12516196 113 8430317939567225750 13533116 47 18131069291077650834 13899415 154 13334742328016032614 14251764 18 18040712589300218434 14341114 176 14851604384106898812 15183329 4 18272654515360441962 15778101 99 18411702072135774273 15849732 13 18260548948716554556 15927050 60 18408037433344610075 1601671 61 18334573551017088540 18681886 176 18336542828251353616 19489759 90 18413107282012867041 21033648 144 17096927086467258885 21033648 29 18059561550888617249 21267235 1 18335706091576289051 21709351 56 18337382842350143765 21774942 28 17130998563715794649 220451 1 16515681160638330096 23402539 116 18343298205900866965 23559900 14 18201715201730864584 23569914 152 16335835972762448237 23622692 88 15936411160758749670 29717793 49 18187651319226202540 300161 21 18410851037235000029 3004659 81 18334296470783334572 3009799 131 17489869340979440280 335352 9 18410011048441953077 350125 39 18336543815961904174 3545911 37 18411418406409121049 38695281 34 17917713495971410422 4073 2 18041285447274317306 4325135 7 18260546745319372599 5104073 3 18335424513942422171 5385378 56 18336830779817324091 542803 24 17531245075886956485 59755656 215 18412265013109130846 59755656 520 18411411834640199391 7495541 125 11743833690203467251 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 452.36 19.28 1.85 0.91 3.4 0.81 -0.04 -5.16 1.53 -1.54 -0.04 1.16 -0.16 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 949.743 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 258.5 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 23 24 19 27 12 18 14 22 7 9 21 13 2 28 20 26 17 4 25 3 16 6 15 8 5 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.11 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.1 19 -0.15 2 -0.08 20 -0.15 21 0.49 22 0.23 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.33 30 0.15 4 -0.57 5 -0.56 6 0.23 7 0.04 8 0.33 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 22 hydrophobe 1 4 acceptor 1 5 acceptor 5 2 4 6 7 8 rings 6 6 7 11 12 16 17 rings 6 9 14 15 18 19 20 rings 22 0 0 0 1 1 0 0 1 1