51900002 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 16 8 8 8 8 8 8 8 7 7 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 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 21 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 29 30 30 31 31 32 16 19 20 23 20 22 26 21 26 29 32 28 19 21 43 25 28 55 12 13 17 33 14 34 35 16 36 37 15 38 39 16 18 40 41 42 19 20 22 44 45 24 46 47 49 50 51 26 27 48 52 53 54 29 30 31 56 32 57 58 1 1 1 1 2 1 1 2 2 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 11 12 17 13 33 2 1 25 10 26 27 48 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.3481 -0.3739 -1.6386 2.739 0.0565 4.6644 2.1267 3.2478 -0.0532 3.8529 -6.0781 -5.5667 -4.9889 -4.3521 -3.3483 -3.6623 -7.3457 -1.9945 -1.3373 -1.3533 0.5737 2.0179 0.3376 1.3645 4.7744 4.0748 5.8741 3.1563 2.2241 1.3921 0.7415 1.2227 -6.3291 -5.2895 -6.3618 -4.8966 -5.2822 -4.687 -3.9076 -7.7186 -8.1371 -7.1614 0.5257 2.4315 2.0525 -0.3681 0.837 5.2116 1.931 2.0621 0.8787 6.6103 6.3988 5.4658 3.6613 1.2651 0.0125 1.0319 1.9466 0.0758 -1.8075 1.7073 3.3828 2.6972 -2.3899 -1.393 1.6378 -0.5955 0.2974 -1.0819 1.0514 -0.949 0.0263 0.9434 0.1489 0.1675 1.1737 -0.6253 2.683 2.8967 -0.6059 0.3347 0.411 1.7273 0.6223 -1.4257 -2.3941 -3.3463 -3.967 -3.3499 0.8884 -1.6845 -1.627 0.6238 2.1019 -0.6077 -1.9414 1.1288 -0.3411 -0.4503 1.1572 3.7202 3.1533 -0.9239 -1.4858 0.0622 -0.1562 0.6787 1.2268 1.352 -0.3157 0.9972 -0.6562 -3.5675 -4.7636 -3.4713 1.1004 -2.3983 -2.0078 0.4304 1.4481 -0.3427 2.0097 -1.2027 -0.1413 0.8896 0.5833 0.1129 1.3798 -0.82 -0.2909 0.6935 1.422 -0.7202 -0.0455 -1.7397 0.5827 0.1844 -3.4368 -4.0305 0.428 0.123 1.4569 0.0216 0.6542 0.1128 1.2058 2.3373 -0.3085 0.9882 -0.4096 2.3865 1.4941 -1.8072 -0.9466 1.738 0.8452 2.3201 -0.8261 0.7768 -0.8805 -4.2118 -3.0169 -0.5151 -4.8266 -3.2594 -4.4394 1.1033 1.6681 2.4026 1.8859 -0.9375 1.1731 3.3935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317EE6200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.7986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17918002698416958860 11578080 2 17896027746843330405 12107698 1 18129668487367232646 12128747 34 18042956581075045085 12156800 1 17467391084422891326 13583140 156 18336252471514318909 14279260 333 18269550552099011238 14341114 328 18342171185102661294 14856354 85 16897637988626069730 150020 26 16552830119541557599 15403338 16 18337947892663735695 19319366 153 18341323453316561698 1979834 28 17676213454726393575 21315764 371 18335149686757816691 23559900 14 17343244943247315831 25222932 49 18342455971989793719 35225 105 17544505366385404878 3680242 22 18334847308454553050 392239 28 18408038532834268354 4340502 62 18334577961937861114 463206 1 18341045340930056593 469060 322 17096349782712918318 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.35 12.31 4.01 2.67 12.62 1.93 -3.33 -2.36 6.14 -4.11 2.42 -0.85 0.78 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1274.036 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.4 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 93 56 38 49 17 58 94 57 89 53 73 80 42 87 84 48 43 74 102 82 9 37 51 64 30 33 60 4 67 54 103 27 63 66 61 75 83 72 65 59 36 46 22 91 79 105 35 12 104 76 70 32 23 16 44 69 41 81 8 62 52 10 21 85 25 28 6 106 77 98 97 24 39 90 5 101 100 20 14 7 31 40 11 19 55 88 96 45 34 13 26 71 78 29 3 18 95 92 86 15 50 47 2 68 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.73 13 0.18 14 0.18 15 -0.18 16 -0.14 18 -0.09 19 0.1 2 -0.43 20 0.81 21 0.57 22 0.34 23 0.28 25 0.36 26 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 43 0.37 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 15 16 18 19 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings 32 2 2 0 0 0 0 0 1 14