6438478 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 73 74 8 8 8 8 8 8 8 8 8 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 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 24 25 25 25 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 33 34 34 35 36 36 37 37 38 38 38 11 15 13 17 14 24 20 26 24 26 32 36 31 70 37 74 11 12 14 18 13 15 17 19 20 16 39 16 40 41 42 43 44 21 45 46 47 48 22 49 50 51 52 23 53 23 54 55 25 27 56 57 58 28 29 59 30 60 34 61 31 33 32 62 35 37 36 63 64 35 65 66 67 68 38 69 71 72 73 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 10 11 12 14 18 1 1 11 1 13 10 15 2 1 12 10 19 17 20 2 1 13 2 11 16 39 1 1 14 3 10 16 40 1 1 17 2 12 21 45 1 1 31 8 30 32 62 3 1 32 7 35 31 37 2 1 37 9 38 32 69 2 1 27 24 59 29 61 34 2 1 28 26 60 30 31 33 3 1 34 29 65 35 66 32 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -2.5804 -4.2749 -0.0266 -0.7863 0.6161 0.5746 4.592 4.4099 6.0863 -1.9558 -3.0041 -2.7768 -3.5029 -1.1817 -3.681 -2.2037 -3.5969 -1.0541 -3.8171 -1.8386 -4.6733 -4.6963 -5.1676 0.8114 -6.2209 0.3576 2.0407 1.3222 2.7716 2.6211 3.3575 3.9493 3.4958 2.442 2.8953 3.9333 5.0873 5.6753 -4.1284 -0.8237 -4.665 -3.5018 -1.8725 -2.326 -2.9259 -0.2316 -0.6158 -1.6043 -4.4992 -3.3174 -1.416 -2.3926 -5.0579 -5.5637 -4.1492 -6.5061 -7.1226 -5.856 2.4202 0.9042 3.6845 2.7168 4.3658 2.9742 1.714 2.4459 4.6315 3.0719 4.7209 4.6777 4.9786 6.542 6.0605 6.7912 -3.1723 -0.8717 -2.0887 1.6861 -2.1537 3.1608 -0.2527 2.7422 1.3692 -0.8276 -1.9236 0.5395 -2.0371 -1.2764 -2.5149 -2.0948 0.3993 -0.7764 0.7901 1.7977 1.4391 2.0296 2.187 -2.3839 3.2291 2.3799 -3.0702 1.9868 -2.7355 1.7288 1.7776 0.3774 1.2046 -1.722 -0.4674 -0.1929 0.5395 -0.8024 -2.9175 -0.4296 -2.9491 -2.0735 -3.1349 -1.6733 0.5004 -0.069 -1.7538 -0.4794 -0.0612 0.8918 1.9507 2.7048 1.5724 1.9587 2.9325 3.2986 2.9939 4.213 -3.8353 1.8353 -3.2906 2.1311 1.8592 1.1701 -2.058 0.065 -0.5862 -0.8569 1.0414 2.9974 -1.446 -0.6526 -1.3479 1.4774 -1.2971 0.9897 0.3226 0.5376 2.5398 -0.6172 0.557 -0.0854 -1.0295 -0.678 -0.7238 -0.4496 0.6731 0.6405 -1.9376 1.4779 0.8825 -1.9136 -1.5955 -0.428 1.0521 -1.37 0.0514 1.3533 0.2859 0.2934 0.8942 1.3407 -0.1798 1.1142 -0.2019 -0.562 2.2216 -1.1424 -1.2721 1.8206 -1.5952 -1.9694 0.8487 1.224 -1.8146 -2.9087 1.5784 2.4809 1.7436 -1.7752 -2.1386 -2.8108 -1.6869 -2.5652 -1.4287 -0.1681 2.0606 -2.0382 -1.6665 1.3409 -0.2886 -0.0261 1.5661 2.3329 -0.3807 -1.0146 2.3468 3.1847 -1.8794 -2.1159 2.5669 1.8189 -2.5002 -0.9846 -2.5127 -2.6249 -1.1013 -1.6905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00623E4E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.0367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.992 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18189350120668707619 11112241 14 17559656503335353761 11578080 2 17458894934884505455 12156800 1 13885228526292457938 12166972 35 13110958717181452240 12422481 6 16806155554291830527 12788726 201 17701825375562855801 13224815 77 18335135423107752762 13402501 40 18266470965182220602 13617811 41 18114178580567432885 13782708 43 13325696680520409517 13811026 1 18273209782287556150 13944108 23 17258496639863120909 14114211 68 17898034363927115366 14279260 333 18193565476567239246 18608769 82 18262812885839254203 19319366 153 17969503706338305859 20691752 17 18114170969499306808 20764821 26 18262497235327415658 21033648 29 18201998858687981328 22121540 332 17099444693855860525 22393880 68 18273213131718378150 23559900 14 18411141295008361670 3298306 158 18261946354564684721 354706 132 17968114031167739654 3680242 22 18188767232669340104 404807 14 15119324285792167453 4093350 32 17560239094922941357 460360 51 18188752986547999675 463206 1 18338506457107518400 469060 322 16950853604232973775 508706 21 18337111288384116815 513532 50 17345735426898869432 5252454 2 18334289834309906277 5265222 85 18119825835300969620 57527295 17 18341888593434590375 70251023 43 17912355735123811735 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 729.2 12.35 4.01 2 1.07 0.43 -0.16 -6.61 3.06 -1.83 -0.28 0.99 0.65 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1579.236 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.3 10 0.09 11 -0.04 13 0.38 14 0.28 15 -0.05 17 0.42 2 -0.56 20 0.28 21 -0.29 22 0.14 23 -0.28 24 0.71 25 0.14 26 0.71 27 -0.14 28 -0.14 29 -0.15 3 -0.43 30 -0.28 31 0.42 32 0.42 33 0.14 34 -0.15 35 -0.29 36 0.28 37 0.28 4 -0.43 41 0.1 42 0.1 5 -0.57 53 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.56 70 0.4 74 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 12 17 19 21 22 23 rings 6 7 30 31 32 33 36 rings 8 2 10 11 12 13 14 16 17 rings 38 9 8 1 3 2 1 0 1 1