6537430 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 16 16 16 8 8 8 8 8 8 8 8 7 7 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 6 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 5 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 24 24 24 25 27 28 28 29 30 31 32 35 35 35 36 38 38 38 39 20 24 30 33 32 34 22 26 47 26 27 14 38 36 37 39 20 22 23 21 27 44 29 31 34 33 35 36 18 33 37 51 34 55 56 21 40 22 41 25 26 25 42 43 28 29 30 45 31 46 32 48 39 49 50 37 52 53 54 57 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 1 1 1 1 20 1 12 21 40 1 1 21 13 20 22 41 1 1 14 -1 8 29 31 27 2 1 28 25 45 30 46 2 2 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 -0.5579 4.7798 -5.3269 -3.0344 0.4755 -0.4987 -5.5151 -5.9722 7.9551 7.6772 5.4539 -1.0959 -3.5231 -6.1142 -6.2495 6.5205 5.5488 6.2296 -6.6884 -1.1234 -2.6509 -2.3766 0.0019 1.0908 1.0628 -0.0491 -4.863 2.2949 -5.5552 3.3144 -5.6104 -5.0478 5.6972 -6.1637 6.6453 7.2241 7.0611 -6.6072 5.591 -0.6043 -3.0116 1.6995 1.4654 -3.1449 2.3665 3.3251 0.4632 -4.5032 6.5776 7.6179 6.0798 -6.5003 -7.6731 -6.1334 -7.1898 -6.5989 4.9608 -0.1939 0.3271 -2.1507 3.0824 4.0351 2.4403 1.6823 -0.3224 -1.167 -3.6553 2.4985 2.0369 0.5749 -1.1633 -2.6312 -0.4291 -2.0767 -3.0252 -4.306 1.5215 1.741 2.4655 2.0002 0.2449 1.212 2.8219 0.6764 1.1658 -0.6601 0.3762 -1.424 -0.9811 -0.8481 -3.1145 0.9969 -1.3699 -2.795 -0.9442 1.3576 2.1721 2.4202 0.647 -0.7415 -0.3557 1.7996 -0.2627 4.6183 -0.0714 1.6402 1.1642 -3.9703 -0.2931 -1.0867 -1.9059 -4.9066 -4.6427 0.5387 1.3536 -1.8351 -2.841 -0.8265 -1.7454 -3.0636 0.634 2.9631 1.8049 1.0275 1.8506 0.019 1.1963 1.8505 -0.4745 0.0987 -1.3181 -0.6506 -2.0848 1.3761 1.3267 -0.0217 -0.782 0.7006 -0.4816 -2.0035 0.8632 -1.2468 0.7914 -0.9169 -0.4592 -1.6181 -0.9425 -1.694 0.4092 0.8428 0.4115 4.0695 1.4165 2.09 2.1083 1.518 0.4142 1.3571 -2.1269 -0.0456 -2.534 -1.8287 -0.4693 0.8847 -0.989 4.9412 3.866 4.2892 -1.4387 -3.0378 1.804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0063C0D600000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.064 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10939801 23 17630882910112039414 11135926 11 17167861933473598227 11331351 85 18410580561148392917 11410812 94 13695584452250752702 12218070 45 17846777442522268943 12522641 68 17468464920431250181 13782708 43 18411416181653121752 14068700 675 18343589568077311917 14664723 55 11891871871849816527 15320294 125 17989215884519729503 16067689 391 17894903023720285295 16096371 109 12390974275561577292 18603816 31 18342171151649901295 19303781 99 18187935005694683151 21033648 29 14188759397878679681 21987483 16 18127964415921592090 3504750 166 18268149755976317988 397830 11 17704354385672064316 4403749 210 13901903397991761917 50009960 94 17201625887264743087 5080951 261 17489861623366360293 5874358 3 18187630410935710634 6086070 43 15357696392533325980 6328613 192 8646767789863077378 6712543 237 17703516497502763647 68570916 9 17989209282300543472 9555976 147 17703802387553251144 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 727.35 24.54 4.37 2.98 18.7 1.79 -0.93 25.56 -8.63 -0.84 2.41 -5.12 0.14 -3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1522.709 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 412.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 149 125 61 121 145 40 117 90 10 96 105 107 66 137 86 79 25 111 1 134 20 95 104 69 67 41 139 157 116 2 97 138 74 57 136 56 87 24 9 98 147 58 158 82 109 50 75 60 46 128 151 80 144 21 133 31 32 103 127 120 77 89 48 148 8 146 36 129 6 51 54 35 81 106 53 153 114 143 131 85 84 7 91 88 150 126 18 140 70 37 34 29 141 19 47 99 26 73 33 152 155 132 13 27 100 3 15 92 102 71 93 122 38 119 142 76 45 55 12 108 30 42 23 154 17 28 101 22 124 5 115 44 118 156 14 16 135 112 68 43 72 39 83 11 62 49 123 130 94 110 65 64 113 52 78 63 59 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.45 10 -0.57 11 -0.57 12 -0.39 13 -0.65 14 -0.51 15 -0.57 16 -0.42 17 -0.51 18 -0.37 19 -0.88 2 -0.24 20 0.44 21 0.28 22 0.58 23 0.12 24 0.37 25 -0.14 26 0.71 27 0.63 28 -0.15 29 0.54 3 -0.08 30 -0.05 31 0.14 32 -0.11 33 0.65 34 0.46 35 0.36 36 0.63 37 0.63 38 0.28 39 0.45 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.5 48 0.15 5 -0.65 51 0.37 55 0.4 56 0.4 57 0.06 6 -0.57 7 -0.57 8 -0.22 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 17 1 10 acceptor 1 11 acceptor 1 13 donor 1 14 acceptor 1 18 donor 1 19 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 15 19 34 cation 3 5 6 26 anion 4 12 20 21 22 rings 5 3 15 31 32 34 rings 6 1 12 20 23 24 25 rings 6 16 17 18 33 36 37 rings 39 2 2 0 2 2 0 0 1 16