61996 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 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 13 7 8 10 4 12 13 5 6 27 7 9 28 8 29 30 31 32 33 34 35 36 37 11 38 39 15 40 41 16 17 14 18 42 43 21 22 19 44 20 45 46 47 48 23 49 23 50 24 51 25 52 53 26 54 26 55 56 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 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 4 3 5 6 27 3 1 5 4 7 9 28 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -3.6987 1.3438 -2.8259 -1.4373 -0.9 -0.5956 0.6201 0.8954 -1.5993 2.7864 3.5573 -3.1933 -3.855 -5.2618 5.0473 -3.1702 -3.5344 -6.3171 -3.5212 -3.8856 5.6888 5.7514 -3.8789 7.0669 7.1296 7.7874 -1.3492 -1.0508 -0.7163 -0.9151 0.9721 0.8294 1.3839 1.1021 -2.6867 -1.2644 -1.3646 3.0978 3.05 3.3012 3.3193 -5.5243 -5.2949 -2.9087 -3.571 -7.3072 -6.1099 -6.3486 -3.5201 -4.1703 5.1368 5.2479 -4.1547 7.579 7.6904 8.8604 -2.85 -0.1382 -0.658 -1.0103 -0.5259 -0.4292 -0.763 -0.6851 -1.2199 -0.3233 0.4251 0.7567 -1.6267 -1.0517 0.2608 1.422 1.3129 -2.1235 2.7719 2.6628 -0.7979 1.171 3.3923 -0.9499 1.0189 -0.0416 -2.104 0.5549 0.6566 -0.8567 -0.3344 -1.8411 -0.2017 -1.7611 -1.131 -0.7936 -2.2903 0.0667 -1.3898 1.4929 0.0742 -0.5089 -0.3661 0.94 0.7577 -1.6678 -2.6925 -2.8287 3.3388 3.1444 -1.5125 1.999 4.4428 -1.776 1.7258 -0.1602 0.374 -0.4035 0.1407 -0.0546 -1.4174 1.0864 -1.5187 0.8819 -2.5918 -0.5617 0.5262 0.1319 0.3418 0.4808 0.3614 1.3212 -1.0647 0.7079 1.313 -1.0727 0.9864 -0.4123 0.116 0.834 -0.5647 0.0584 -0.0159 -1.524 1.1664 2.0449 -2.4661 -1.5567 1.7315 0.95 -2.5517 -3.5435 -2.6062 -1.5398 -0.5497 0.5102 1.5352 -0.4325 1.3328 2.2573 -1.9926 0.8072 1.6203 -0.1292 2.2393 -2.0036 1.5903 -0.9031 0.1101 1.3186 -1.169 -0.0605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F22C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.3697 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17489295418144116397 100830 39 18409165476845489840 10290309 65 17703237221433634894 105312 117 17489585632593550676 10595046 47 18261110798973861546 10638233 991 17895767300364084900 11101153 10 18190183566654965932 11135926 11 15482394171045350916 11315181 36 17821729450733048013 12082328 90 18410012140028141422 12107183 9 17901940842867430394 12107698 1 18339361967142681753 12166972 35 18187648054645440604 12596602 18 18187081758912021784 12616971 3 14548736248557224584 13073987 5 18334009502327272298 13540713 4 17915198831553545071 13583140 156 18343292656766365859 14068700 675 18115590499515075311 14856354 85 18338523056972085678 15183329 4 18113614569967007224 15876981 60 18260832617715198229 17844677 252 18409171047649830576 19489759 90 18408604768511134154 20281389 69 18412825790083426488 21033648 144 18197498420304519981 21033648 29 17489577948822971304 21130935 74 18260821580683235418 21236236 1 18333449841532822473 22182313 1 17560538217134028517 22956985 138 17255969395269586203 23081809 10 17675927591162985642 23198884 109 18113619006209346754 23522609 53 17605014558718050020 249057 25 17968107446792905644 249057 3 9799694792292158459 2838139 119 18130216061164167624 3663271 9 18259982674511096194 4938544 92 17968372351580202901 497634 4 17967807266895984335 5104073 3 18268999691233472346 5385378 56 16415214355614704446 5969126 39 18271799164740397247 6327066 14 18116988876405766061 9996256 80 18260829306711740986 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.24 18.62 2.72 1.51 35.66 1.63 -0.7 0.22 3.65 -6.34 0.27 -0.84 -0.16 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.873 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 104 111 79 95 90 100 71 11 39 80 27 10 31 77 78 98 97 3 16 118 105 69 28 48 83 35 86 112 7 103 33 88 46 12 107 124 57 29 96 59 119 81 54 56 32 30 93 99 2 72 66 108 73 14 102 44 36 85 122 34 94 64 23 82 25 55 22 91 40 76 115 106 84 89 8 53 61 114 20 51 110 123 21 38 109 5 113 120 26 49 24 50 75 6 65 63 13 60 15 42 43 117 101 70 52 17 62 9 116 47 18 45 68 92 74 121 58 37 67 4 41 87 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 10 0.27 11 0.14 12 0.12 13 0.57 14 0.06 15 -0.14 16 -0.15 17 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.48 4 0.3 44 0.15 45 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 18 hydrophobe 1 2 cation 6 12 16 17 19 20 23 rings 6 15 21 22 24 25 26 rings 6 2 4 5 6 7 8 rings 26 2 0 2 0 0 0 0 1 1