469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 21 10 11 22 11 8 19 20 7 8 12 13 9 14 15 10 16 11 17 18 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 6 10 16 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 3.1916 3.9053 -4.3729 -3.5243 1.7043 0.5268 -0.8261 1.7075 -2.0083 3.0469 -3.3509 0.6104 0.5648 -0.8927 -0.9063 1.6437 -1.9439 -1.9747 1.7985 2.505 4.0605 -5.247 1.4771 -0.2937 0.7746 -1.0226 -1.7156 0.4477 -0.1921 -0.3788 0.6356 0.2447 0.023 0.5751 1.4565 -1.1978 -0.3133 -0.4841 0.7347 1.6349 -1.6523 -2.2488 1.8757 0.3787 -0.5902 0.644 0.4752 -0.6222 0.2229 0.1582 -0.186 -0.368 0.3207 -0.0428 -0.0118 1.2456 -0.2715 0.2463 -1.2736 -1.457 1.4101 -0.1276 1.2358 -0.1135 -0.3704 0.2713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.8157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17822010925889171716 11062470 55 18412546500733035065 12932764 1 17060327509848587469 14251717 144 18408318895493264918 14325111 11 18412546504991053119 14445660 50 18343310249521908265 170605 34 18410858767622394318 18186145 218 17894631452421089782 190213 19 17346883351049865469 19050596 39 18411699889501006249 20279233 1 17240486892596498467 20645477 70 18338231540762562239 22485316 2 18342452625946239951 23402539 116 17895183402905230884 23402655 69 18411700958953430077 3248919 1 17313117327617812405 581208 293 18408602556803481966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 197.92 7.99 1.18 0.71 3.19 0.18 -0.01 -0.85 0.39 -0.42 -0.06 -0.06 -0.01 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 374.607 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 121.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 75 84 46 67 89 62 7 82 59 55 41 80 70 91 35 85 39 42 43 83 17 72 76 57 12 78 60 92 15 81 69 37 11 77 4 90 87 61 73 71 79 88 45 48 53 68 32 27 25 33 36 6 54 65 34 31 5 20 2 16 66 64 22 58 29 38 51 14 86 24 52 63 40 8 18 74 56 49 44 21 50 10 3 13 30 23 47 9 26 19 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.65 10 0.66 11 0.66 19 0.36 2 -0.57 20 0.36 21 0.5 22 0.5 3 -0.65 4 -0.57 5 -0.99 8 0.33 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 10 anion 3 3 4 11 anion 11 1 0 1 0 0 0 0 1 1