54644050 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 58 59 60 61 62 8 8 8 8 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 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 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 31 31 32 33 33 33 11 13 16 48 18 29 33 10 18 45 8 17 19 18 21 50 9 20 12 13 34 14 15 35 14 36 37 16 38 39 40 17 41 42 43 44 46 47 20 49 22 23 24 25 26 27 51 28 52 30 53 31 54 29 55 29 56 32 57 32 58 59 60 61 62 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 10 5 13 12 34 2 1 11 1 15 14 35 2 1 13 1 16 10 38 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 58 59 60 61 62 -0.1858 -0.5241 4.7778 9.542 2.7305 -4.1543 4.4893 -4.0501 -5.2164 2.0214 -0.7854 1.4492 0.9273 0.238 -1.9385 0.4689 -2.9908 4.0811 -5.3869 -6.0462 5.7734 -7.3924 6.0013 6.812 -7.9434 -8.1565 7.2677 8.0784 8.3063 -9.2584 -9.4715 -10.0225 10.5584 2.7584 -1.1922 1.1455 2.2089 1.3254 0.5753 -0.2141 -1.5628 -2.4025 1.3063 0.0386 2.2034 -2.6053 -3.4177 -0.7947 -5.6639 3.7844 5.2006 6.7125 -7.3721 -7.7489 7.4393 8.8406 -9.687 -10.0669 -11.0462 11.4744 10.3162 10.7723 1.7445 4.2988 1.7087 -2.6564 1.1083 0.1785 -0.3454 -0.988 -1.6129 2.3114 1.6709 2.1553 2.6398 1.2279 0.6786 4.0966 1.135 0.8959 0.3327 -0.8173 -0.933 -1.1445 -2.1912 -0.2538 -0.6643 -1.9439 -2.7704 -0.8329 -2.0911 -0.9837 -2.2633 -1.7833 -1.9076 3.124 2.6521 3.1383 1.7724 2.4752 0.2069 1.2132 -0.3071 0.5541 4.773 4.3566 0.3581 1.1809 2.1076 5.2314 1.2114 -0.8998 -2.731 0.7217 -0.0484 -2.3265 -3.7507 -0.2519 -0.6122 -2.8853 -2.0324 -2.5066 -1.7504 -0.9683 -0.6517 -1.6802 0.7701 -0.0122 -0.119 -0.5087 -0.3288 -1.166 -1.0477 0.2706 0.6435 1.6813 -0.7592 1.6875 0.5589 -0.6928 -0.4505 0.1669 0.0472 -0.3074 -0.2477 0.0376 -0.8051 0.3892 1.2257 -0.8124 -0.7255 0.4687 -0.0885 1.5638 -0.4744 0.7138 0.6529 0.282 0.9142 2.0616 2.373 -1.7691 1.4689 2.6857 0.2551 1.5451 -0.8928 0.2779 -0.5557 -1.4746 -0.1831 -1.629 0.6132 -0.8083 -1.3043 0.8437 1.9158 -1.7452 -1.1617 0.9769 2.4901 -1.1364 0.9772 0.6208 1.7095 0.1318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CD5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.881 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18408603656247382748 10625338 86 12895076189126383011 11135609 201 10375876251219203049 11409948 8 18201143414179991634 11411753 29 18261103089365965717 11421887 21 11458419099413221038 11421887 45 8430017717502646758 11456790 92 17560528386914224299 11607047 191 11527946747165117604 11607047 74 18043817700622671980 11672396 167 18341327908047681791 11761917 87 18261688055832689395 12047536 79 14260529945491575397 12144603 126 17774725380470574832 12522641 68 10953748793760109824 12539745 222 18131071489589567905 13150687 139 11602816870129155968 13248334 5 18050004690352622436 13383665 225 14852148591799214359 13530399 1 11959428138846959898 14202775 3 18263084487536068451 14359421 15 17894625929104483682 14565420 104 10735887161574656004 14675020 138 15698011751221460773 15152005 77 18130784525634064927 15198563 99 16732975393268595893 15219723 13 18408890660360994211 15320294 125 17561080319680159869 15419008 145 17775574113833017793 15510800 12 18335425677345861186 15685185 35 9511456720022808001 1754911 235 11818994084733390043 19301679 30 17417827092733261564 19841028 212 18342457067069375754 20105231 36 18113904897046031747 20156587 128 15141231088386083939 2026 5 18409446947105512922 20737093 207 17241591829765528770 20771845 65 18342739645768993608 20982279 24 17749965474779377499 21130935 74 18055351594977448307 21344244 181 18259986002235557938 21365058 113 17676772063048505005 21792965 96 17677049037516661501 22899556 105 18041838390476282578 23523788 1 17560810879449934172 23569917 315 18126851483793095438 24771293 8 10735871768727748249 25242607 90 18342166782861338330 255183 451 18261392277718707637 2851757 41 18342461392603096438 306946 40 13182748001393416707 3918712 181 9223231832000894639 439807 62 18413390955590937494 5372103 7 9295290542877596687 54039377 194 18409167710022190399 54728670 133 16199591256258413985 5719381 82 18408039602529064194 57527295 17 17313939693538689392 57828716 42 18412265035644328790 6691757 9 15195271020146100429 9980921 7 10592038047566156635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 37.33 4 1.25 7.34 3.14 -0.21 -48.89 -5.41 -3.81 1.36 1.13 0.45 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.326 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 18 87 28 110 12 33 96 69 38 92 91 49 44 80 60 42 25 24 101 26 67 50 68 77 13 22 109 16 46 93 45 32 48 102 19 94 88 63 62 43 105 58 98 66 59 57 9 81 23 5 11 70 79 54 64 17 104 95 21 100 71 97 76 40 86 7 90 72 10 56 47 103 78 82 74 15 20 106 39 89 99 61 65 35 4 52 30 29 8 85 27 36 55 37 51 73 75 108 84 34 107 6 53 41 31 3 83 2 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3