24798685 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 35 36 37 38 39 40 41 15 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 10 1 1 1 1 1 2 3 4 4 5 7 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 2 3 5 6 15 17 16 19 39 18 20 19 20 11 12 13 14 15 21 22 23 24 25 26 27 28 29 30 31 32 33 17 18 34 35 36 37 38 40 41 1 1 1 2 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 1 1 1 1 1 1 16 4 17 18 34 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 35 36 37 38 39 40 41 0.4429 1.6431 -0.6623 -2.9616 1.0454 -0.087 -2.5887 -4.6348 -0.9447 3.6005 2.943 2.533 4.3446 4.5816 2.2292 -2.3228 -1.3324 -1.6218 -4.1028 -2.1044 3.7212 2.2455 3.0014 2.1383 1.7421 3.6242 4.8088 5.1087 4.0428 5.2257 5.1863 1.4369 2.9085 -3.0625 -1.8538 -0.6017 -1.117 -0.885 0.543 -4.4957 -2.9441 2.6753 2.0664 1.494 -0.3848 2.7119 3.9961 -2.2496 1.1751 -3.6761 -1.0779 0.2368 -2.0629 -1.6519 -0.8331 0.8202 -0.0029 1.1176 -1.2301 0.2906 -3.4147 0.9158 0.0434 -3.0482 -1.7724 -2.0977 -1.8171 -2.5973 -0.9323 -0.6491 0.0104 -1.7376 0.1641 1.0373 0.3229 1.9894 0.7976 -0.9896 -1.6072 3.1796 -0.0908 -4.1147 -0.7049 0.1913 -0.7824 1.3328 -2.2068 -0.2249 -0.685 0.9764 -1.4742 0.648 1.0424 0.194 1.8451 -0.4895 -0.161 0.1124 0.4083 -0.4553 1.6287 -1.1956 1.4115 1.8664 0.1003 -0.7826 0.9491 2.6518 1.5492 2.1539 -1.4222 -0.2244 -0.6128 -0.5245 -0.9877 -0.631 0.8187 1.16 -1.3979 0.2647 -2.9075 2.5837 -1.325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A65DD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.8115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.384 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12403259 327 17418373597045722104 12553582 1 18408038498911944154 12596599 1 18271519883848870466 12633257 1 18130779028302310882 13004483 165 18261385594933905656 13533116 47 17972332965016173723 13931106 250 17975381691315724220 14178342 30 17983005944981220665 15003188 3 17415305852214551782 15537594 2 18260836990424246226 20261772 1 18411419475692876498 20291156 8 18333733520191791840 20600515 1 17703803504344792785 21421861 104 17908722952810709171 23419403 2 13132253044681075112 235170 7 14490189397525031474 23598288 3 18041832888142731358 23598291 2 18266745864105130295 6992083 37 18413106173494696747 7064713 232 18131631158018747515 7097593 13 18268152148383806617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 363.5 7.99 4.42 1.59 2.17 0.05 0.02 -3.51 4.38 -1.11 -2.71 -0.16 -0.19 -2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 676.457 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 63 20 26 61 5 9 65 70 30 42 48 11 52 8 21 12 34 31 15 19 3 41 69 29 43 13 56 67 66 17 59 57 38 10 33 46 27 58 40 60 6 37 62 25 45 18 64 51 1 54 14 4 16 36 7 22 55 68 23 28 53 24 50 39 49 44 32 47 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 1.51 10 -1.01 11 0.5 12 0.5 13 0.5 14 0.5 15 0.28 16 0.28 17 0.28 18 0.28 19 0.66 2 -0.55 20 0.66 3 -0.55 39 0.5 4 -0.43 40 0.06 41 0.06 5 -0.77 6 -0.7 7 -0.43 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 10 cation 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 20 1 1 0 0 0 0 0 1 1