4799309 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 16 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 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 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 19 21 21 22 22 22 23 23 24 24 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 3 4 7 13 11 12 17 28 20 9 10 16 20 45 11 34 35 12 36 37 38 39 40 41 14 15 16 42 18 43 17 18 44 20 21 46 47 23 24 25 26 27 25 48 26 49 50 51 29 30 52 53 54 31 55 32 56 33 57 33 58 59 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 59 4.7046 3.1531 3.9824 6.1493 2.5866 0.2319 4.2074 0.9796 2.7352 4.9463 2.4475 4.5658 4.0645 2.78 4.8578 2.2748 3.0611 4.3525 -1.2413 0.0587 -2.4425 -4.6558 -3.1605 -2.8134 -4.2731 -3.9261 -5.8094 1.9046 -7.0737 -5.6576 -8.1861 -6.77 -8.0343 2.3816 2.2048 4.6699 6.0265 1.3783 2.7288 4.88 5.0519 2.2182 5.8645 4.9708 0.6868 -1.1819 -1.3717 -2.8696 -2.2498 -4.8305 -4.2103 1.5524 1.0399 2.5847 -7.2098 -4.6793 -9.1705 -6.6521 -8.9004 -0.9209 -3.8926 -0.9256 -0.8366 3.4808 1.0205 -2.2649 2.3654 -2.3961 -2.4638 -3.7543 -3.8195 0.3963 0.8583 0.9463 1.8989 2.4631 1.9868 2.7019 1.9175 1.8417 0.2574 1.2903 1.6135 0.4941 0.8171 -0.5692 3.1192 0.0108 -1.9458 -0.7858 -2.7424 -2.1623 -1.6209 -2.3157 -1.681 -2.438 -3.8498 -4.5738 -4.6399 -3.9628 0.3814 0.5887 2.4214 3.1263 3.5061 3.214 1.467 2.0433 0.065 0.6421 4.0348 2.4847 2.6024 1.0823 -2.4142 -0.3343 -3.8142 -2.7826 -1.4308 1.5707 -2.6851 -1.4027 1.8762 -1.9174 -0.4939 -0.1383 -0.2887 0.7873 0.3355 1.3658 -0.4447 -0.6806 0.549 0.0988 1.1034 1.3284 -1.0154 -1.0985 -0.7225 -0.1824 -1.7741 0.5949 -1.5026 0.8664 0.0997 3.0751 0.205 0.2655 0.4766 0.537 0.6425 0.3979 -1.242 1.5005 0.6177 0.549 -0.3367 0.7094 2.3359 -1.468 0.7424 2.1092 0.4702 -0.2721 -1.9778 -2.8057 1.4183 -2.3319 1.9014 3.558 2.8565 3.7595 0.0783 0.1865 0.5588 0.6662 0.8539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00493B4D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.3818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18343014480952416270 10316853 100 18334580178241517794 10908659 184 17703789202298712959 11443803 9 17242183551467397972 117089 54 17842008684583659878 11963148 33 18187920715985561979 12522641 24 18131353046634055833 13008946 335 17840852286557127520 13533116 47 18202285848645663465 13782708 43 18410011022904088553 14268113 111 17608943319944519851 14950920 106 17989211451844460305 15019793 15 18264204880477185779 15347590 135 18130496526986991096 15352257 5 18333453140758971151 15475509 35 18410291410742402924 15721738 202 17917998260634054451 17909252 39 18336262340895562250 19301679 30 18411418397746125909 19315092 285 18341328894823802584 208703 8 17917439666020005546 21796203 349 17703493417149991088 23569917 315 18266182722382556958 312425 54 18342748412223746057 3178227 256 18200586021223797568 3472631 163 9727633895492912353 404807 78 17895207648602869586 439807 62 18114464457584161591 50009960 94 17897981595832712810 5104073 3 18130791131715589617 58902169 19 11170183302938422377 6201460 15 17682674017474336746 6697151 62 18129925824913304101 6700243 42 17095795513225246575 7970288 3 18333733541940753079 86090 222 18334858350303709555 9831232 110 18260265274595288485 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 643.67 20.03 4.84 1.96 36.26 3.02 0.2 15.3 2.49 -5.77 2.67 -2.26 -1.08 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1374.025 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 86 112 55 25 99 42 54 111 117 70 108 95 89 84 18 69 64 104 97 94 100 4 83 92 113 1 75 46 114 101 93 110 96 88 73 20 103 34 74 45 57 119 53 85 116 43 62 105 90 48 33 26 60 32 72 36 50 23 81 21 109 80 79 58 115 91 16 61 66 65 87 24 39 52 15 9 29 78 63 49 44 27 13 22 10 41 7 30 47 67 37 76 31 59 40 28 14 17 56 77 82 102 98 71 106 5 51 19 12 68 8 6 35 107 118 11 3 38 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 1.45 10 0.36 11 0.28 12 0.28 13 -0.01 14 -0.15 15 -0.15 16 0.12 17 0.08 18 -0.15 19 0.2 2 -0.56 20 0.57 21 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 0.28 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.85 8 -0.55 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 13 14 15 16 17 18 rings 6 2 7 9 10 11 12 rings 6 21 22 23 24 25 26 rings 6 27 29 30 31 32 33 rings 33 0 0 0 0 0 0 0 1 2