65392735 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 17 8 7 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 6 9 11 5 6 7 11 8 17 18 19 20 10 21 22 9 23 24 25 26 12 13 14 27 15 28 16 29 16 30 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 5 6 7 11 3 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 -5.0986 3.9003 1.0639 1.4548 1.3812 2.8365 0.3573 2.6098 3.8877 -1.0051 1.2356 -1.7263 -1.5503 -2.9925 -2.8166 -3.5377 0.5021 1.3234 2.959 2.9625 0.3919 0.5213 2.5924 2.5833 4.0026 4.7559 -1.3258 -1.009 -3.5444 -3.2299 -0.4095 0.162 2.2495 0.197 -1.119 0.3267 0.2145 -1.3242 -1.1256 0.0582 1.3482 1.1856 -1.214 1.0408 -1.3588 -0.2314 -1.1597 -1.9711 1.3157 -0.4146 1.1481 -0.5874 -2.3256 -0.6016 -1.8985 -1.1883 2.1854 -2.1025 1.9283 -2.3561 -0.9705 0.1275 -1.2169 0.4007 -0.3994 1.0691 1.4749 -1.2852 -0.4847 0.8653 -0.5066 0.4719 0.6917 -0.0947 0.1251 -0.2682 -1.0531 0.2906 1.5265 1.8684 2.054 2.2078 -1.7285 -2.1097 0.2843 -1.1483 0.6159 1.0051 -0.3934 -0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E5D05F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.4429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18261687999232930588 10922523 26 18413109463508100223 11769659 78 17988363667838374370 11806522 49 18060419105802680774 13296908 3 17560803190888637426 13571099 22 18273216399835062315 13705890 14 18273495658951338282 14115302 16 18271807973111704983 14250199 8 18188215406845089565 14350558 41 18059862769834988766 14911166 2 17967812743284949323 14943859 89 15719113560990578835 14993402 34 18040996228381322555 15309172 13 13190339071708202907 15375462 189 15984812744723538391 15775835 57 16805317795230128043 15848700 24 18333729092159631052 16945 1 18113626663819589185 17834072 14 18342455941318075104 18186145 218 17967528004528752065 18981168 100 14997714184875269325 19862831 5 17821727243294028547 200 152 17131829859146816115 201361 129 9799426511280342452 20201158 50 18273497866374988115 20233049 118 16950274096737287460 20279233 1 18272371979210590186 20645476 183 17822001034965098283 20645477 70 17775566416312690910 20871999 31 18260556575734472781 21119208 17 18333726927511846927 21730867 7 17775284980148746410 22646028 28 16630525124669576927 231179 274 10737281363687549183 23402539 116 18335975368244492284 23557571 272 18342730810983660265 23559900 14 18130783426475143264 2748010 2 17751372900036330153 276578 36 10592045756389017044 2871803 45 18272368650695461719 296302 2 17704073996931241457 3060560 45 18114452422816915507 3286 77 17632571639201587192 465052 167 15697710519547779141 5262128 65 18335998535435360613 57812782 119 18202281402947895050 69090 78 18202277013876667711 7364860 26 18268712886297377112 74978 22 17749958863500082771 76465 3 18267017246489437546 81228 2 17970641679519529768 9709674 26 18202287987217487159 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.29 7.76 1.65 1.21 3.87 0.23 -0.01 -2.21 2.03 -0.34 0.48 -0.25 0.13 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 665.474 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 5 11 7 12 6 14 2 8 10 3 9 4 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 -0.14 11 0.36 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 -0.56 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 4 0.2 6 0.28 7 0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 10 12 13 14 15 16 rings 6 2 4 5 6 8 9 rings 16 1 0 1 0 0 0 0 1 1