122553 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 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 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 1 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 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 12 20 13 45 5 6 9 7 8 10 7 27 28 8 29 30 31 32 33 34 11 35 36 12 37 38 13 39 40 14 41 15 42 16 17 18 19 21 43 22 44 24 46 25 47 48 49 50 23 51 23 52 53 26 54 26 55 56 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 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 12 1 10 14 41 3 1 13 2 11 15 42 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 -3.7728 4.4884 1.3458 -1.5103 0.4054 0.7233 -0.8883 -0.5699 2.5775 -2.7429 3.5905 -3.4467 3.9619 -4.7254 4.9888 -4.6807 -5.9127 4.5644 6.3346 -4.3808 -5.8595 -7.0914 -7.0648 5.5122 7.2823 6.8711 0.1707 0.8572 1.368 0.5114 -0.6736 -1.5749 -0.9674 -0.3384 2.3816 3.0096 -2.5464 -3.4142 3.278 4.499 -2.8143 3.076 -3.7465 -5.9601 3.741 3.5084 6.6824 -3.9029 -4.2373 -5.46 -5.8386 -8.0287 -7.9823 5.1922 8.3407 7.6091 -0.8139 -1.2881 -1.8302 -1.3841 -2.8669 -0.9739 -2.2398 -0.3467 -2.43 -0.7853 -1.3392 0.0263 -0.4575 0.6533 0.6062 1.9174 -0.0506 1.8525 0.3144 -0.0747 2.4955 0.5275 1.8006 2.8345 1.2964 2.5565 -3.559 -3.4571 -0.133 -1.5408 -1.6691 -3.0498 0.236 0.351 -3.0382 -3.1059 -0.1552 -1.5921 -0.7315 -1.8569 0.8461 0.039 2.4653 -1.059 -1.7456 2.0769 -0.6628 0.8991 -0.6498 0.0415 3.4862 -0.0171 2.2497 3.8152 1.0791 3.3207 1.587 -1.5318 -0.1499 -0.1059 -0.593 0.8672 -1.1238 0.3352 0.3596 -0.6139 0.7084 0.4806 -0.495 -0.0299 -0.1832 -0.5922 0.0757 0.2478 -0.3337 2.6348 -1.0633 -0.3955 -0.9649 0.5359 -0.0455 0.3892 0.2271 -1.3995 1.1394 1.784 -2.0376 -1.3985 1.1705 -0.481 1.2525 -0.3879 -1.4917 -0.9374 1.5642 1.0486 0.8383 -0.9093 -0.6757 0.4767 -1.9526 0.3675 -0.6551 2.7887 3.5557 2.5185 -1.5078 -0.3276 -1.3338 0.8754 -0.1558 0.6147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DEB900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3861 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186803595112366699 10006869 2 18262507097010027772 10673678 19 18341895177503254670 10835480 77 18334292025165473421 11991303 11 17632567267426560623 12403259 118 17749399212129238471 12592606 108 8358253736186662897 12760667 363 7925916967513910931 12838862 33 18341878715653556600 13540713 5 18267561633610705454 1361 4 10735285759010908053 13668630 136 11167941363746811549 13673619 4 11815891267525827707 13690498 29 17272841259110629895 13911987 19 17917709081271848431 14123256 34 9079121068247391696 14211702 104 8214152884067926592 14556957 393 17275109388622076481 14565420 104 18040429984721313762 14739800 52 17896027776475266161 14767858 380 17203610380380531627 14931854 50 17918000477470519632 15183329 4 17704357679880117856 15419008 145 18042389250355234464 15961568 22 18187643570726042269 18335252 114 18342453712915799054 18643901 69 12607402196624391497 19427546 20 18129375072218448463 20058555 10 18336824204439009477 20281389 69 18408040710714496106 20554085 129 16950276296388310329 20715895 44 18412261757803332712 21033648 29 17821737130013585338 21033650 10 14764360314413824875 21150785 3 17704070707387212703 21298829 104 18411420600705639781 21344244 181 11815603212321863837 21585482 111 18188767241080927116 21585483 110 18412539916253375369 22122407 14 18265619792642241225 23569914 2 17318684142115963005 270888 7 18410852200923171982 2748736 6 18411409622863799876 2838139 119 18412257372414643124 312425 54 16298385747225057314 3472631 163 18271807947484495358 34797466 226 18130793330543270215 3627633 1 17618781796432664982 3680242 22 11602832284739809585 392239 28 15285358444125395158 5080951 261 16515961575850830403 5104073 3 17458062638235278731 5718773 13 9583530815119553836 6712543 237 16008740321104327120 6898599 12 17916580002588372454 7970288 3 9223237351508532380 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.37 21.99 3.1 1.31 1.74 0.26 0.65 19.59 -1.83 2.47 -0.54 -1.59 -0.2 2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.088 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 108 32 86 38 79 6 18 89 68 48 88 95 11 102 85 43 110 97 92 22 30 16 29 34 4 64 14 25 13 90 3 94 93 70 98 99 39 74 101 37 104 60 82 103 71 33 17 69 58 63 42 67 5 81 111 80 62 87 41 65 112 83 35 109 12 75 27 31 72 59 46 61 77 28 84 55 47 52 2 10 54 20 23 19 66 73 24 7 8 40 9 96 107 45 49 76 100 56 21 26 44 78 91 50 53 15 105 106 51 36 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.56 10 0.27 12 0.42 13 0.42 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 4 -0.81 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 5 0.27 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 6 14 16 17 21 22 23 rings 6 15 18 19 24 25 26 rings 6 3 4 5 6 7 8 rings 26 2 0 2 0 0 0 0 1 1