6420074 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 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 19 1 1 12 8 11 15 20 1 1 13 3 11 14 21 1 1 14 1 13 16 22 3 1 15 1 4 12 23 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 31 32 33 1.772 1.7237 2.5046 0.3964 4.0657 -2.4564 -3.859 -0.9693 -3.2271 -2.8954 0.8895 0.1608 1.7168 2.5886 1.1243 3.2958 -2.2333 -4.5976 0.1724 -0.2279 1.0259 3.3513 1.8873 2.5723 3.9558 -0.7891 2.2048 1.8986 1.0287 4.7322 -4.7087 -4.8663 -5.2668 -0.9069 2.6019 1.0956 -0.506 -2.2048 1.8863 -2.3214 0.1332 -0.2068 -1.6433 1.5275 0.9268 0.4614 -0.3465 0.0895 -1.5084 0.6884 0.2334 1.9748 1.7348 -0.2261 0.2939 0.7404 -2.2181 -1.1684 -0.8326 2.9322 1.5654 -0.6646 -1.5881 1.3026 0.0409 -0.3179 -0.8461 -0.0106 2.1611 -2.7092 -0.0822 -0.3638 0.8618 -0.3414 0.2653 0.4894 0.4283 -0.7796 1.1612 0.1891 -1.6375 0.8807 -0.1603 0.4939 1.1275 -1.4128 1.6659 -0.2737 -2.083 1.2946 1.6843 -0.0921 0.7672 2.759 -3.4306 -0.4299 0.2957 1.5369 -0.1735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061F66A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.97 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 10591777458767954075 11471102 22 17632573816686702564 11578080 2 16878764072417573420 11640471 11 13901905583786905677 12006461 19 18335138669960720898 12202030 40 17678431131298880906 12251169 10 17489295361360059630 124424 183 18127399069022738245 12500047 106 18044365029183067621 12633257 1 18130519556527343379 15163728 17 11023251217474603202 15653759 3 18412258411338000561 16945 1 18197199554857404468 17804303 29 18334860468054732839 20361792 2 15936401234925590589 22112679 90 14780653891104718020 22169311 14 18272087176013708595 230 275 14836134272594327705 232386 152 18261681397778779295 23559900 14 18408318886845275465 23598291 2 16588888758229904797 2748010 2 16483592812068402572 2838139 119 9943219525623682986 3060560 45 14562818784510729226 474 4 14333118697955658363 568465 68 17631727171416721034 81228 2 17124537700352536504 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.4 7.07 2.18 1.6 5.42 0.21 -0.65 3.95 2.48 -0.26 0.43 -1.01 -0.03 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.365 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 59 36 75 63 14 74 12 38 32 70 58 65 26 73 20 71 77 54 79 25 50 18 49 2 15 47 52 34 41 43 57 33 5 44 61 21 27 17 45 30 16 35 23 29 67 8 7 51 46 78 53 19 10 66 48 9 76 55 56 13 39 62 68 24 60 22 31 28 42 72 37 64 4 3 69 40 6 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 3 2 0 0 0 0 1 2