69985483 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 8 8 8 8 7 7 7 7 7 7 7 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 19 20 20 20 21 21 21 23 24 25 25 26 26 27 28 28 28 12 15 13 35 14 36 16 40 12 17 18 17 20 37 17 19 18 24 22 24 23 26 28 22 45 46 13 29 14 30 15 31 16 32 33 34 19 22 21 38 39 23 41 42 25 43 27 44 27 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 12 1 5 13 29 1 1 13 2 12 14 30 3 1 14 3 13 15 31 3 1 15 1 14 16 32 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 2.1414 -0.461 2.3654 4.6428 0.7453 -1.466 -0.0525 2.9822 3.3371 -5.0972 1.6432 0.8107 0.4237 1.7391 2.5353 4.0448 -0.3189 1.755 1.2403 -2.6692 -3.5099 2.0824 -3.9295 3.7037 -3.2949 -5.218 -4.11 -6.0653 0.1709 -0.0835 1.6435 2.2222 4.4019 4.3736 -1.2734 1.7954 -1.5688 -2.4002 -3.2475 5.6061 -2.9349 -4.3867 4.7143 -2.3494 0.7073 2.2739 -6.0742 -3.9116 -5.5648 -6.4914 -6.8588 -1.618 -3.0808 -1.6831 -2.8464 0.2808 0.5923 2.3611 0.6611 3.0159 -0.3586 4.6755 -1.2126 -2.028 -2.6051 -2.7346 -2.7304 1.1098 1.0555 2.3416 1.3668 1.5749 3.3422 0.2804 1.7148 -0.4674 -1.5025 -1.5954 0.09 -1.4137 -1.4275 -3.5689 -3.6312 -1.794 -3.569 -2.668 -1.5961 -0.4071 2.3344 0.824 -2.8475 2.1561 2.1852 1.4892 -0.2278 4.9217 5.3846 -2.1553 -2.3891 0.2117 1.0357 -0.656 1.1682 -0.073 -1.8202 1.4749 0.5543 1.2922 0.4803 -0.3127 -0.8468 0.0035 -0.5268 0.7892 -0.451 -0.9371 0.3545 0.1939 0.792 0.0587 0.0208 1.5894 0.3305 -0.4537 -0.3222 -0.7532 -1.2894 -0.7417 -1.5547 0.9802 1.6536 -1.2131 -1.4467 0.9048 -0.2445 -0.4274 0.267 -2.6032 1.4433 2.0291 2.3453 1.3423 -0.4024 0.5743 -1.0765 -1.7557 -0.2342 -0.8752 -0.6368 -2.2611 1.9432 0.6366 1.0753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042BE4CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.0252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.413 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17096108976670250298 12035759 4 18200882875628386687 12422481 6 17701801216714615638 12553582 1 17978250260890755603 12730499 353 18262812894423556633 12788726 201 17274556330405190057 13004483 165 17470720010057046691 13009979 54 18059577919056259979 13083527 12 18337667500050432280 13257819 101 16661202688806189084 13899415 180 18115861910766109260 14117953 113 17981886341976092357 15420108 30 17840890494179782784 15537594 2 18059581355953359719 17138139 8 17628911532754843661 17349148 13 18341325617595294914 1813 80 18197220252099017054 19319366 153 17982160429524599343 20739085 24 18341041935290139298 21421861 104 18271257044908940713 21634736 98 18271250430385167271 22393880 68 18343306972108979421 238 59 18337114578386951689 338550 245 18271526408030261083 340366 18 18123756353331702977 4280585 95 18054800476973567542 4409770 3 17112694246371155856 463206 1 18271807956000472627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.88 10.02 4.7 1.33 12.72 2.03 0.02 -3.28 0.28 -6.43 0.65 0.31 -0.35 -2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.214 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 108 37 121 129 35 126 123 101 109 97 8 142 150 64 139 23 103 77 159 96 16 134 61 41 116 67 9 24 20 78 66 130 30 160 147 106 149 17 32 60 44 122 29 84 36 156 148 51 136 6 138 105 48 62 98 71 18 102 120 49 10 28 50 81 53 33 137 144 119 155 68 104 57 26 158 107 70 39 133 154 132 91 140 93 117 99 90 42 131 95 124 19 94 56 153 59 141 127 115 11 111 113 25 13 75 145 52 22 114 89 12 128 125 54 88 65 21 157 92 4 86 80 110 146 112 83 82 27 58 15 100 7 151 5 3 143 135 43 47 76 118 55 73 69 63 14 46 74 152 45 2 79 38 85 87 40 34 72 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.56 10 0.05 11 -0.9 12 0.54 13 0.28 14 0.28 15 0.28 16 0.28 17 0.27 18 0.11 19 0.23 2 -0.68 20 0.37 21 0.18 22 0.41 23 -0.33 24 0.47 25 -0.15 26 -0.3 27 -0.15 28 0.26 3 -0.68 35 0.4 36 0.4 37 0.4 4 -0.68 40 0.4 43 0.15 44 0.15 45 0.4 46 0.4 47 0.15 48 0.15 5 0.05 6 -0.85 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 cation 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 3 8 9 24 cation 4 5 6 7 17 cation 5 1 12 13 14 15 rings 5 10 23 25 26 27 rings 5 5 7 17 18 19 rings 6 8 9 18 19 22 24 rings 28 4 2 2 0 0 0 0 1 6