24078709 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 8 8 7 7 7 7 7 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 27 27 27 24 54 26 27 9 15 38 10 40 41 7 16 18 8 16 8 10 11 28 12 29 13 30 31 14 32 33 14 34 35 36 37 16 17 39 22 23 19 20 21 42 43 44 45 46 47 48 49 50 24 51 25 52 26 26 53 55 56 57 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 9 3 10 11 28 3 1 10 4 9 12 29 3 1 15 3 16 17 39 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 4.1646 5.0051 -1.2709 -4.2031 -0.4112 -0.7158 -0.5589 -0.7444 -2.667 -2.9306 -3.6004 -2.9324 -3.5796 -3.8597 -0.3851 -0.5081 1.0618 -0.1861 -1.3289 -0.1317 1.1645 1.9657 1.4837 3.2914 2.8093 3.7132 5.3547 -2.8765 -2.1749 -4.6276 -3.3404 -1.9111 -3.2155 -2.6046 -4.3259 -3.7429 -4.9038 -1.151 -0.6683 -4.3376 -4.1694 -2.2695 -1.1009 -1.5343 -1.0712 0.0424 0.676 1.0819 1.5579 1.9281 1.6604 0.7882 3.0655 3.6993 5.2415 4.8074 6.4171 0.1217 1.7414 0.9443 0.6654 -2.554 -1.6521 -3.5834 -3.0257 0.6793 1.1863 1.3452 2.7233 2.8723 3.3708 -0.0131 -1.3822 0.4561 -2.7736 -2.1323 -4.2683 -2.1488 0.073 1.2688 0.5026 1.6985 1.3154 2.5693 -0.3969 0.8387 0.9972 1.0311 3.0908 3.0604 3.2489 3.2864 4.46 3.1581 0.9061 -0.0986 0.9746 -0.3528 -2.0948 -1.1322 -2.7144 -4.7791 -4.3949 -4.7908 -1.1035 -2.6427 -2.2615 -0.5405 1.5772 2.328 -0.4397 2.0391 3.518 2.8137 1.9629 -0.1341 0.7646 -1.5542 0.101 2.0496 0.9466 2.1368 0.3955 -1.0399 1.4203 -1.109 1.3356 -0.0793 0.1258 0.7813 0.0594 -1.3039 -2.1222 -1.7059 -1.7191 1.0504 -0.9928 0.9891 -1.0538 -0.063 -1.2416 0.4496 -1.7472 1.25 2.4391 -0.9454 -2.1142 1.668 2.0234 -0.1145 -0.3391 1.7764 -0.9119 -2.516 -1.5806 -1.5609 -2.497 -3.0299 -1.4626 -2.781 -1.1795 -2.0069 -2.6171 -0.942 1.8922 -1.7693 -1.8991 2.6065 -2.1934 -1.2249 -1.1386 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016F69750000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17612622289585887617 105312 117 18340782506612856492 10764073 3 15723867660153540088 107951 10 18115609100886870546 121448 382 17846197982692987749 12160290 23 18195236935085861409 12422481 6 17546411537517731114 12788726 201 18121206838647208890 13134695 92 17251449891056305055 13149001 5 17762653627613819091 133893 2 17977085887130923679 13583140 156 16805323326905925465 13681431 1 17549542903488271403 14713325 29 18269560601209283863 15163728 17 18340216184603867748 15906896 17 18337106890279596562 16752209 62 18055625364308173894 1813 80 8069734239188382889 20567600 347 18342450414075175095 20600515 1 12324517568127660583 21524375 3 18410282601885785273 21756936 100 18334018328205997160 22907989 373 18123472944885888980 23419403 2 17765481652824092395 23598288 3 17975146648913829342 238 59 17842860852954015142 25222932 49 13124549828290405297 3027735 51 17774159153320262726 474 4 18264769857316865737 59755656 520 17201670871970958978 633830 44 18267590108794672965 6438718 38 18265338481016653624 81228 2 17979343493529416201 9862522 239 18339938120009940434 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.02 7.92 4.9 2.06 4.61 4.27 -0.26 -11.52 0.54 -1.34 1.32 -0.2 1.16 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1075.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 12 71 85 45 62 83 30 31 19 86 55 81 67 80 88 41 66 8 40 52 82 61 58 74 77 68 70 47 46 84 60 87 54 49 72 73 51 64 89 69 44 79 35 23 57 32 18 78 38 43 9 36 27 59 65 53 39 29 63 16 1 42 34 24 48 7 5 25 33 2 17 50 6 56 37 26 13 11 14 28 15 10 75 3 76 22 20 4 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.53 10 0.27 15 0.59 16 0.01 17 -0.14 18 0.26 2 -0.36 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 3 -0.9 38 0.36 4 -0.99 40 0.36 41 0.36 5 0.31 51 0.15 52 0.15 53 0.15 54 0.45 6 -0.34 7 -0.42 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 5 6 16 cation 4 18 19 20 21 hydrophobe 5 5 6 7 8 16 rings 6 17 22 23 24 25 26 rings 6 9 10 11 12 13 14 rings 27 3 0 3 0 0 0 0 1 3