107699 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 15 8 8 8 8 7 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 2 2 3 3 4 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 7 8 8 11 8 12 22 10 27 28 9 15 16 17 10 18 19 20 21 13 23 24 14 25 26 29 30 31 32 33 34 1 2 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 1 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 0.264 -2.2611 -1.1574 0.3945 0.1753 5.4458 1.7001 -1.1569 3.0097 4.2156 -3.4961 -1.2631 -4.6144 -1.2562 1.5926 1.7305 -1.0957 3.1147 2.966 4.1228 4.2681 -0.3315 -3.4704 -3.6742 -0.3685 -2.1574 5.5561 6.2445 -5.5823 -4.6469 -4.4517 -1.3057 -2.1106 -0.3541 -0.6557 -0.7821 1.1383 -2.2644 -0.1575 -0.0761 -0.0795 -0.28 -0.3279 0.1879 -0.5974 1.7745 -1.1552 3.2751 0.9967 -0.5582 -0.7331 -1.4035 0.1572 1.2662 -0.2995 -2.8265 -1.1225 0.4674 1.6672 1.4706 -1.0802 0.2263 -1.0336 -0.6485 -2.219 3.8023 3.5818 3.5941 -0.297 -0.0306 0.8167 -0.1786 -1.7099 -0.1103 0.5825 0.7146 -0.1553 0.6276 0.6457 -0.4485 -0.2087 -0.2481 0.7592 1.5679 1.709 -0.3439 -1.1382 0.7949 1.6072 -0.5239 1.6071 0.8304 -1.0461 -0.9994 -0.2461 0.4458 0.2856 -1.179 -0.4105 -1.2055 0.3646 0.2855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A4B300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.9229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.334 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10989021 7 18337111275515266600 11132069 177 18131633417160871842 13296909 8 18261111824933111444 13380536 53 17917440842809253415 14943859 89 12319739171823164854 15375462 478 18259704514505462726 18186145 218 12895060787563244690 187816 3 17894910754424086259 19010151 120 18410581716472483281 200 152 17822006527494637283 20344682 1 18060140959314880839 20510252 161 18340769252079724944 20645477 70 14129604546848528184 20711985 327 18341057414673826089 21501502 16 18118399532021327842 21652331 79 18338516452003240400 23402539 116 18341326764667943775 23419403 2 17971168534499250493 23557571 272 18341901757403701413 293599 30 9871479711588163323 3250762 1 17908709427684043463 3286 77 17346598624788200080 57003041 33 18410570686827850375 68521 5 18334855004909456717 81228 2 18118705244026049473 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 263.5 8.01 2.26 0.95 6.5 2.31 -0.18 -2.5 0.75 -1.89 -0.28 -0.03 0 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 471.761 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 23 8 27 32 17 13 31 6 10 20 29 24 7 15 30 19 2 21 16 22 4 12 25 33 11 34 26 28 5 3 14 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 0.97 10 0.27 11 0.28 12 0.28 2 -0.56 22 0.5 27 0.36 28 0.36 3 -0.56 4 -0.77 5 -0.7 6 -0.99 8 0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 14 0 0 0 0 0 0 0 1 1