10770 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 8 8 7 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 11 13 13 4 10 31 5 6 20 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 32 33 12 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41 42 1 1 2 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 1 1 1 2 1 2 1 1 1 1 11 1 10 12 34 3 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 1.4189 1.602 -2.2268 -3.0487 -2.9244 -4.507 -3.8302 -5.4106 -5.2816 -0.8288 0.067 -0.2822 1.923 2.9452 3.978 2.8309 4.9386 3.7916 4.8454 -2.7002 -3.1802 -1.9109 -4.5875 -4.8674 -3.768 -3.477 -5.1493 -6.4528 -5.889 -5.6802 -2.3222 -0.6692 -0.5043 -0.0002 0.4281 -0.2093 -1.2901 4.0631 2.0133 5.7595 3.7176 5.593 -1.5888 -1.2952 -1.2292 -0.0774 1.0125 -0.5134 2.203 0.6791 1.7716 -0.8465 -2.0399 -2.6881 -1.0244 -0.0026 0.2275 0.6847 1.1872 1.6444 1.8956 0.3251 0.6107 1.4202 -1.2463 -1.0086 2.9358 2.7041 1.0897 0.3457 2.637 1.4042 -1.9576 -0.1221 -0.3607 -2.8072 -3.4901 -1.9631 -3.113 -0.32 0.5186 1.3824 2.1985 2.6432 -0.5152 1.7606 0.0307 0.3969 -0.6737 0.575 -0.3636 0.884 -0.1736 -0.0943 -0.4351 -1.7688 0.6138 0.274 1.1596 -0.917 0.8404 -1.2362 -0.3574 1.3581 -1.6629 -0.7366 1.3873 -0.3366 -1.1763 0.5462 1.8671 0.944 0.1143 -1.1273 0.7378 -0.8994 0.8318 0.3473 -1.9983 -2.5872 -1.7649 2.0935 -1.612 1.5241 -2.1675 -0.6057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.0289 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18060138747369722345 10670039 82 18271540697360847484 11552529 35 16952820724802871818 12363563 72 11314310520726822791 12403259 118 18261105300919843769 12555020 224 10015580568007090161 12596602 18 16732703882726735217 12633257 1 15864354691907353284 12892183 10 17458626679558701091 12978246 48 18335706065269123157 13583140 156 17168688765985803911 14123255 52 18341330067349808990 14123256 34 8430315774687768737 1420 369 7853857186963167369 14251764 30 12318872817644770509 14251764 38 18049156662524515397 14341114 328 17821450183322191169 14576447 43 11383838181986425240 14774955 27 18410569561852257149 15183329 4 12175633845603929867 15188451 53 15141254277748011169 15342168 16 18341612586330626935 15342816 4 10375602516316762104 15961568 22 18261398832139247949 1601671 61 18412545413906252032 17834072 32 18341331179662280308 1798214 20 10807938158621307864 1798214 55 18343301465770488348 18222031 100 12757152385100960755 18785283 64 18267021657115161966 19784866 240 9151178666290026039 20369508 70 7925615697006624231 20403669 9 8286201660517098225 20645477 56 17987804153969657102 20715895 44 17756132398532942869 20832881 197 8718825388770732695 21452121 103 18409166571924668918 21503847 285 18114464474837721146 21756936 100 18116436036857268602 23403322 49 9511458927266680953 23559900 14 18050852113749363711 2838139 119 18341043094915588900 3057174 1 17632577115375152511 314173 85 12324236157121765383 3472631 163 18200594834069082996 351380 3 8935003672046961176 38570 142 17024617674988159844 465052 167 8214134179475030593 474144 1 17241631556862738557 4921388 177 15625932192794400013 5104073 3 18042413439541987065 7808743 9 18340204219114643968 7970288 3 8070034367240189288 960060 61 13326855543488299824 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.29 12.49 2.54 1.3 5.01 0.61 -0.03 -9.87 2.08 0.28 -1.02 -0.76 0.36 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 767.596 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 124 91 53 33 85 52 46 96 101 4 123 67 105 58 131 113 89 73 74 80 72 122 10 108 55 65 126 115 77 69 130 81 17 116 87 44 26 132 90 94 92 129 25 114 135 2 54 121 106 12 28 111 68 66 6 31 24 82 23 70 117 104 43 49 107 97 112 57 99 50 109 45 136 86 3 35 102 8 60 125 59 63 34 83 93 7 64 88 9 27 56 51 32 78 15 98 16 37 128 47 30 22 38 29 71 14 39 133 48 79 95 134 118 120 119 110 19 36 5 11 76 61 21 20 18 41 40 84 100 62 127 75 103 42 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 10 0.27 11 0.28 13 0.63 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 3 -0.9 31 0.36 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 cation 1 3 donor 6 14 15 16 17 18 19 rings 6 4 5 6 7 8 9 rings 19 1 0 1 0 0 0 0 1 1