4842548 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 16 16 9 9 9 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 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 2 2 3 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 15 16 16 16 17 17 17 18 18 19 20 21 21 21 22 22 23 23 25 25 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 39 39 40 14 15 27 40 24 24 24 25 26 20 26 16 17 20 14 19 12 13 14 15 21 18 24 26 22 41 42 23 43 44 19 45 27 25 46 47 48 28 30 29 31 49 50 32 33 51 34 52 35 53 36 54 39 55 37 56 38 57 37 58 38 59 60 61 40 62 63 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 60 61 62 63 -1.8943 -6.0975 -6.9774 -5.4 -5.0287 0.7515 2.3691 0.2105 4.3398 -4.4291 -3.8288 -2.6406 -5.1723 -3.5461 -1.5244 5.1783 5.0639 -6.1194 -5.6972 2.9518 -2.6 5.4953 5.8814 -5.6378 2.1242 -0.137 -6.6393 6.6305 7.0605 4.6545 5.4624 -7.9795 6.9251 7.8203 4.9491 6.2224 6.0844 7.4012 -8.5693 -7.6576 6.1109 4.6528 5.7065 4.3858 -7.1604 -3.1774 -1.59 -2.9583 2.3659 2.3552 7.2972 7.3964 3.7712 4.5383 -8.5255 7.8097 8.7379 4.2957 5.8936 6.3142 7.992 -9.6091 -7.8328 -0.7377 -3.288 2.9382 3.2916 3.6332 0.4243 -1.1961 2.1746 -0.1942 -1.3461 0.9736 1.7015 1.3688 -0.3761 0.8959 -1.1271 0.8311 0.404 -0.9049 -0.3244 3.1645 -2.3572 1.7107 2.7819 0.6743 1.2542 -1.9415 -2.3889 2.2883 -3.4683 1.9501 -2.0299 -3.5316 3.1054 -4.611 2.7672 -4.6425 3.3447 -3.2189 -3.9938 -0.6643 -1.4224 0.3164 1.4652 0.6774 3.4244 3.5415 3.7281 1.6838 0.5642 -1.5327 2.11 -3.4652 1.5375 -1.2907 -3.5568 3.5556 -5.477 2.9584 -5.5326 3.982 -3.4927 -4.9408 0.4072 -1.5218 0.1629 1.6089 -0.5063 0.4019 -0.8179 1.7814 -0.108 -0.1325 0.3677 0.6964 0.2047 0.1853 0.7504 -0.8508 0.639 -0.1233 -0.2748 -0.1656 0.9536 -0.0505 -0.2621 0.3664 0.6156 1.0487 -0.613 0.7596 0.2093 -0.1166 -1.5709 -0.3071 1.5032 -0.6279 0.6272 -2.4081 1.4372 -1.9365 -0.8253 -1.5076 -1.1895 -1.7684 1.3618 1.2148 -0.2649 1.8437 1.1286 0.0907 0.2661 1.6806 0.817 1.2273 -0.7485 -1.9651 0.2658 2.1328 -0.2606 0.5743 -3.4254 2.0156 -2.5878 -0.7024 -1.9981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049E43400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.3681 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18411422808439622960 10677351 14 18409735040689273047 12013929 27 18334008354828122038 12440610 7 17895489119558594866 12522641 126 18334585625430979502 13383668 362 18199449049223471826 1361 4 18412543223594445031 13782708 43 17632286891855643707 13947934 56 18410002214121239377 14118638 360 18411421742981557596 15064986 266 18334306370350766355 15320295 44 18411421670030475734 15347591 1 18411696552269485449 15684393 108 18335697295415111423 1577012 14 18410579482768145021 15911013 46 18266174122918357647 22149856 69 17131846330088342906 23191077 185 18262232223308588393 23522609 53 18126876878314900392 249057 25 18056486058585421376 4073 2 18260838124089676570 4149490 64 18041288703180865722 4197921 191 18410292544651023798 437795 163 18341332300722662903 439807 62 18413668020238050527 44880568 143 17458613502572638149 45377200 153 16342864411510920303 5470011 282 18187922919793921303 6057620 51 18339645654534029832 68570916 9 18411419479528439820 9555976 147 17986960656436022049 9962374 69 18188206516843230762 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 781.49 29.58 6.45 1.49 10.47 4.16 -0.43 9.39 -8.65 -4.71 0.26 -1.46 -0.35 -9.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1695.152 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 103 153 50 79 61 95 18 93 23 69 15 27 125 141 126 96 35 82 102 124 75 128 135 73 30 89 70 143 137 64 59 132 123 58 14 68 47 85 29 107 19 9 66 60 65 133 127 33 48 7 151 53 20 10 146 25 155 117 52 6 152 81 46 32 114 97 21 84 147 55 138 28 86 51 22 45 134 105 80 36 145 140 11 122 154 118 129 120 13 101 17 112 76 49 116 110 90 67 31 142 106 16 12 26 62 37 72 1 40 115 136 42 130 111 83 139 121 44 3 99 78 104 87 4 77 100 119 149 94 34 38 131 24 41 39 150 5 43 148 98 144 71 57 8 92 63 108 88 54 113 74 91 109 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.08 10 -0.57 12 -0.18 13 -0.14 14 0.3 15 -0.05 16 0.44 17 0.44 18 -0.15 19 0.36 2 -0.08 20 0.57 21 0.18 22 -0.14 23 -0.14 24 1.16 25 0.34 26 0.81 27 -0.01 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.34 40 -0.11 45 0.15 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 -0.57 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 10 acceptor 1 7 acceptor 1 8 acceptor 5 1 11 12 14 15 rings 5 2 27 32 39 40 rings 6 10 11 13 14 18 19 rings 6 22 28 30 33 35 37 rings 6 23 29 31 34 36 38 rings 40 0 0 0 0 0 0 0 1 1