59392532 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 63 64 65 66 67 8 8 8 8 8 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 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 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 25 26 26 26 27 27 29 29 29 30 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 17 30 23 32 24 33 20 28 35 25 31 10 20 41 22 31 49 11 13 36 12 37 38 14 39 40 16 19 15 18 16 17 21 23 24 42 25 43 22 27 44 26 45 24 28 29 46 47 28 48 50 51 52 53 54 55 34 56 57 58 59 60 61 62 63 64 65 66 67 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 10 8 11 13 36 1 1 22 9 20 26 45 1 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 63 64 65 66 67 0.6391 -1.5501 -2.7303 -1.7305 6.0416 4.1043 -2.1789 -0.6519 -3.5077 0.5549 0.3699 0.5658 1.7408 0.019 0.6325 1.8241 0.0934 -1.1105 2.5779 -1.7025 2.953 -2.8702 -1.0309 -1.6301 3.7882 -3.8387 4.2923 4.6914 -5.0373 0.1241 -3.1054 -1.0499 -4.0023 -3.9576 6.6723 0.695 -0.633 1.0715 0.1047 1.6332 -0.7396 -1.5916 2.3568 2.916 -2.4846 -3.3095 -4.1992 5.0567 -4.2487 -5.6517 -4.7149 -5.6705 0.6107 0.3437 -0.9556 0.0268 -1.2602 -1.5547 -4.7749 -4.082 -4.1632 -3.9872 -3.5374 -4.9727 6.2399 6.6198 7.7286 1.8646 3.4952 3.9747 -2.8998 -0.7451 -2.6347 -3.7939 -1.1906 -3.0883 -1.1876 -0.401 1.1204 -0.7753 1.7698 1.5305 0.6349 2.1118 2.5959 -1.7503 -2.0591 1.2643 -1.8183 2.9331 3.176 -1.671 -0.7909 0.7491 -0.5016 -0.5314 0.7488 -3.9716 4.7771 3.3411 -5.2117 -1.0651 -2.231 -0.6069 -0.7984 1.5581 1.3627 -0.5338 2.7843 -2.777 2.3306 -1.4516 0.1534 -1.1295 1.5248 -3.3734 -1.4284 -0.1935 0.2493 0.7206 -0.1867 0.8468 4.7301 5.5147 5.0879 4.1139 2.8097 2.6474 -5.6813 -5.9235 -4.9483 -1.9664 -0.2309 -1.2657 2.0404 1.8594 -0.5943 -1.8915 0.6615 1.2655 1.9671 -0.7532 0.1899 -1.5579 -2.8753 -2.8375 -0.6804 -1.5938 -0.3461 -0.2676 0.8124 -1.661 -0.2808 -0.9951 0.1109 -0.0448 0.7301 -0.5038 0.5699 -0.6353 0.2173 0.4627 0.2671 2.7609 1.1807 2.2319 -0.4728 1.2246 -0.5607 -1.8745 -3.2732 -3.6212 -3.7321 -2.9248 0.0153 -2.6179 -0.5719 0.3413 0.9148 -0.8092 -1.615 0.173 -0.4446 0.3901 1.2571 -0.1665 3.7397 2.238 2.9122 2.4235 1.451 3.1506 -0.508 0.4809 -1.304 0.2372 1.9404 1.5343 -1.0095 -1.2693 -0.3575 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038A421400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.9806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17268882720660788344 11370993 70 17907574731705634893 11421498 54 17974297817500524700 11456790 92 18336840783919796155 12293681 4 18409451401345054747 12422481 6 18122932849181547633 12788726 201 18339913827638368002 13135754 10 18270414814849723558 13583140 156 17979353393767475031 14787075 74 17771322198503579309 14955137 171 17695934475881716302 15131766 46 15552168230093795506 17980427 23 14476413710550526634 20587220 17 16694450525299787057 20600515 1 18338528499037911311 22182313 1 17417259728186099726 23559900 14 17682390700663264015 35225 105 17831541363940549797 3552219 110 18262815085189336308 4058900 60 17620196430068794092 4340502 62 17910391689270801413 4409770 3 18341322306454798645 4616759 239 18263906844285021250 469060 322 16951129465370671062 57527452 28 17895761678083270697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.24 9.25 6.34 2.35 10.23 0.11 0.18 8.17 -1.89 -9.53 -3.36 -0.42 -0.77 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1412.283 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 52 44 26 75 87 45 63 65 74 80 28 12 67 18 53 25 56 79 51 84 14 60 43 6 19 81 2 16 32 33 49 62 78 36 40 13 46 15 61 3 5 41 73 57 24 66 35 76 11 72 86 22 9 64 10 47 20 58 38 23 71 7 70 29 17 83 4 21 82 69 48 37 68 85 77 30 39 59 27 8 50 31 34 54 42 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.36 10 0.44 12 0.14 13 -0.14 14 -0.14 15 0.03 16 -0.03 17 0.08 18 -0.15 19 -0.14 2 -0.36 20 0.57 21 -0.15 22 0.36 23 0.08 24 0.08 25 0.54 27 -0.15 28 0.09 3 -0.36 30 0.28 31 0.57 32 0.28 33 0.28 34 0.06 35 0.28 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 48 0.15 49 0.37 5 -0.36 6 -0.57 7 -0.57 8 -0.73 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 14 15 17 18 23 24 rings 7 10 11 12 13 14 15 16 rings 7 13 16 19 21 25 27 28 rings 35 2 2 0 0 0 0 0 1 4