60592208 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 23 23 11 19 22 20 23 5 6 11 7 9 24 8 25 26 12 27 28 10 29 30 31 32 33 13 34 35 14 36 37 38 39 40 41 15 42 16 43 17 18 19 44 21 45 20 21 46 47 48 49 50 51 52 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 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 4 7 9 24 3 1 14 11 42 15 43 16 2 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 2.3111 -3.7149 -5.7136 3.1249 4.5502 2.7729 4.8369 2.7386 5.039 2.3961 2.1123 4.3648 2.4283 0.7205 -0.3027 -1.719 -2.0567 -2.722 -3.3974 -4.4006 -4.0628 -2.6301 -6.6759 5.11 1.8236 3.5078 5.9182 4.3733 3.7231 2.0308 6.1261 4.8012 4.594 3.109 1.3994 3.2753 4.6677 4.8042 1.7044 2.179 3.4223 0.5538 -0.1141 -1.2604 -2.4759 -4.7874 -3.0659 -2.0071 -2.0481 -7.6655 -6.626 -6.5967 2.2479 -1.9147 -0.0489 0.3023 0.6263 -0.9899 1.8737 -2.1008 0.8183 -3.4648 1.1402 1.7282 -4.5617 0.6093 1.4621 1.0634 -0.2505 1.9994 -0.6285 0.3075 1.6215 -2.8086 0.9683 -0.2166 -0.9379 -1.2386 2.0598 2.7661 -2.1647 -1.8674 0.9529 -0.0557 1.6943 -3.7094 -3.4279 1.6499 2.604 0.8423 -4.3618 -5.5271 -4.644 -0.4469 2.5295 -0.9493 3.0273 2.4011 -3.7868 -2.9422 -2.5094 0.5101 1.778 1.3345 0.9681 -0.5787 -0.0769 -0.0086 -0.0137 -0.5828 -0.8594 0.4615 1.4183 -0.1421 0.4673 -2.3005 0.9108 0.3706 0.2123 0.1361 -0.1885 0.388 -0.261 -0.0091 0.3152 -0.8213 0.1946 -0.4379 -1.1264 -1.3593 -0.8647 -0.4244 0.9428 1.2642 1.436 2.0344 1.8999 -0.938 -0.5968 -2.3635 -2.8835 -2.7698 1.7073 0.4596 1.3619 0.5196 0.1217 -0.4101 0.6434 0.5233 -1.0505 0.0698 -1.6997 0.0959 -0.5414 1.2239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C905000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18342455997342976455 10759866 29 18411142415678607118 12107183 9 17693382135821261993 12236239 1 17967250923124743861 12616971 3 17749101231667205020 12788726 201 17560808671662689593 12839892 36 18266436807634649474 13533116 47 18341610370227806691 14617045 38 18341338859390541335 14863182 85 18410008819918168754 15250474 111 18341599434993729495 15537594 2 18272377502944662743 16993438 75 17898862506610361658 1813 80 17458632172700664093 20567600 347 18407757049932189842 20645477 70 18262236612559228570 21033648 29 14189288197750455305 21054139 6 18340201994590558310 21421861 104 18261946333058174338 22393880 68 18272937167237273934 23366157 5 18115874001442218250 23559900 14 18197773315311906226 239999 70 17632298999595544644 3004659 81 18337956675703148366 338550 245 18409445891276358934 34797466 226 17703519890595960324 3545911 37 18343300370638594281 5104073 3 18198627640468651905 5309563 4 17762338420143859451 59755656 215 18411980251949454797 6433294 58 18341048514932441722 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 13.31 3.93 1.14 10.67 5.89 -0.37 -4.5 -0.73 -3.72 0.27 -1.67 -0.38 -1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.944 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 57 56 100 93 76 73 90 78 84 6 54 18 59 45 62 66 74 91 97 5 7 32 75 104 55 11 3 101 49 39 105 14 27 65 98 50 41 40 26 88 103 79 52 53 64 4 82 34 19 89 70 92 63 69 2 77 17 35 43 15 9 83 96 81 47 23 68 80 99 38 33 37 24 42 16 20 10 60 29 61 30 67 21 13 51 31 58 8 85 71 44 106 22 102 72 48 12 86 46 95 36 25 94 28 87 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 11 0.62 14 -0.14 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 3 -0.36 4 -0.66 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.3 6 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 6 16 17 18 19 20 21 rings 23 1 0 1 1 1 0 0 1 1