69378954 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 15 16 17 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 34 35 35 35 36 7 46 18 7 10 12 12 17 16 18 23 8 11 9 37 38 10 39 40 41 42 43 44 45 13 14 47 16 20 18 19 21 22 17 48 24 25 26 27 49 51 52 50 53 54 55 56 57 28 58 29 59 31 32 33 60 30 34 30 35 61 36 62 63 64 65 36 66 67 68 69 70 71 72 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 2 4 8 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -2.6302 5.8059 -0.3704 4.8401 3.2167 -0.4884 6.0027 7.0961 6.7683 5.2438 6.4185 3.5151 2.5715 1.2356 -2.5076 0.8892 1.908 -1.0303 -3.5156 0.2297 -2.597 -2.8542 -1.2414 -4.3506 -3.5967 -0.3807 -0.1261 -5.2668 -4.5129 -5.348 -1.3466 -0.0253 -1.0918 -6.1589 -4.5997 -1.7021 7.0254 8.1103 7.212 7.1277 4.8807 4.8983 5.6545 6.5712 7.341 6.6433 2.8173 1.707 -3.5197 -2.6727 -2.6012 -1.7624 -3.9058 -2.2434 -1.951 -0.5486 -1.7532 -4.3242 -2.9392 0.3494 -6.0638 -1.8338 1.0347 -0.2504 -0.5953 -1.3667 -6.5118 -5.6271 -7.0293 -5.381 -3.6501 -4.8299 -4.5183 1.8162 2.6084 -0.193 1.4759 1.2667 0.7094 -0.1855 -1.5651 -1.5911 1.2187 0.1693 -0.845 -0.4958 2.6513 0.8382 1.7772 2.1735 1.4955 -1.5397 3.5706 3.5591 0.7315 1.2497 0.6904 -1.9224 -2.1633 0.1987 -0.3605 -0.6061 -2.9289 -1.2771 -3.1698 -0.0649 -1.2214 -3.5526 -0.1835 0.1366 -2.3689 -1.6683 -2.2547 -1.9531 1.8866 0.404 1.8069 2.308 -1.8904 2.8337 4.1653 3.0748 3.0977 4.2833 3.8717 4.4709 -0.0218 0.286 1.4996 1.8596 0.8587 -1.8922 -1.4239 -3.2393 -1.4241 -0.2065 -1.7051 -3.6577 -1.1017 0.0991 0.5978 -0.8487 -1.237 -2.2577 -0.2874 0.954 1.2179 -0.0067 -0.348 -0.6698 0.0806 0.6932 0.1551 0.1901 -1.2998 -0.1715 -0.144 -0.3084 0.1035 -0.4926 -0.5043 0.2634 0.1548 -0.2834 -1.1385 1.3183 -1.812 -0.9352 1.291 0.9112 -1.4794 -0.889 1.3374 0.2475 0.9096 2.2122 -1.4809 -2.0548 2.5524 -0.2864 1.7888 0.4355 0.7495 -0.8754 -0.6025 1.1658 -1.7132 -2.0149 -1.2384 1.007 0.0072 -0.6542 -1.1051 2.2846 -2.1157 -1.1441 1.2983 1.3125 -1.4685 -2.5322 -2.371 -1.8315 2.1397 -2.4192 0.2864 1.8299 2.4427 2.1909 3.0445 -2.4113 -2.0624 -2.9982 -2.0193 3.2221 3.0981 2.2826 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422A38A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.0506 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18341058398396190230 1100329 8 18338797934984076365 11007060 377 18260836986234955960 11135926 11 18264482889588641149 11488393 25 17700422377150873919 11513181 2 18127976300106851375 11578080 2 17487605562665341434 12156800 1 16047824867770608203 12422481 6 18408889551003345150 131258 38 16886402624614474547 13140716 1 18196657512582844148 13811026 1 18259706705471903963 14068700 675 17416395679756536127 14787075 74 18272929410205018953 14866123 147 18408600379387601002 15183329 4 18273495672168946126 15361156 5 18261685878231645670 15781502 13 14187298283905234917 17980427 23 17895492335819537549 19958102 18 18343308037429641518 20197701 30 18335979757938432628 20587220 17 17196048885173486793 20775438 99 16043602803102766511 21033648 29 18271228431795370864 23559900 14 18113617928110180445 23569943 247 17272585919410900670 3383291 50 18340764858724410938 392239 28 18341344339726983841 4258327 124 17749965452724220668 4403749 210 18335975385815238844 469060 322 15357697509040673938 484989 97 18120646088788325031 5171179 24 17768549191312814343 6009941 240 17095241423341164723 6376802 137 17632858655018588529 70251023 43 17401763520152538059 7226269 152 18334858350329998331 9896288 288 17985835834761428585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 706.91 14.87 4.17 1.72 21.48 1.31 -0.31 -1.93 -0.13 -3.47 0.14 -2.16 0.31 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1528.483 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 54 22 64 58 27 56 65 47 42 49 33 4 61 50 55 60 45 36 29 15 32 57 62 66 3 48 52 40 53 67 23 34 63 35 51 37 31 12 43 13 28 24 59 18 46 20 10 17 30 25 19 11 6 44 26 9 8 21 16 2 14 39 41 7 38 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.19 10 0.37 12 0.41 13 -0.15 15 0.2 16 0.12 17 0.16 18 0.57 19 -0.14 2 -0.68 23 0.3 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.14 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.14 35 0.14 36 0.19 4 -0.84 46 0.4 47 0.15 48 0.15 5 -0.62 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 66 0.15 7 0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 2 donor 1 3 acceptor 3 15 21 22 hydrophobe 3 4 5 12 cation 5 4 7 8 9 10 rings 6 19 24 25 28 29 30 rings 6 20 26 27 31 33 36 rings 6 5 12 13 14 16 17 rings 36 1 0 1 0 0 0 0 1 1