24231369 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 16 8 8 8 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 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 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 25 25 25 26 26 27 27 28 29 30 30 30 20 23 13 14 12 24 10 11 12 22 23 46 23 24 9 10 31 32 11 33 34 35 36 37 38 13 39 40 15 16 17 18 19 41 20 42 21 43 21 44 24 45 26 27 28 29 30 28 47 29 48 49 50 51 52 53 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 17 15 42 20 1 24 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 -0.6362 3.4913 2.0576 0.7337 1.893 -3.0707 -1.2946 1.132 1.2487 1.0889 2.1669 2.3163 3.135 3.7129 2.9514 4.7204 1.8937 3.1972 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2.1256 1.8263 2.8482 1.4141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0171BDC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.7135 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.721 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18337963371673337566 10669705 251 17824846644489218603 10763959 59 9367348128789956467 11070050 100 18058713810702551808 114674 6 18336550421743074166 12107183 9 17623297070255321737 12128747 34 18265612079446207621 12422481 6 18261384611169682032 12596602 18 17274545429366475377 13533116 47 18342748394853952929 14675020 138 18342167886815555640 14863182 85 18334584559334870716 15392192 104 17899724485820041441 15419008 42 17896863393044717821 17138139 8 17125036131153777030 17349148 13 14345785029153747497 17909252 39 18262243192465021817 19319366 153 18201711881678589031 1979834 28 18334862739997785885 20511986 3 17632565072645393901 20609170 109 16161259974638219290 20775530 9 17977944588126861023 21133410 38 18200875188534596495 21285901 2 17676770881573249909 21623969 137 18409449210953639377 21703447 108 18270116803689974697 22956985 138 17971466296435117282 244849 19 17970892394003537277 3178227 256 18411416207623398424 345986 75 17773031952248513571 394071 54 18201166464346321787 4340502 62 18200876282880435332 4353968 344 8717723781938090512 5309563 4 18051687751075908494 613672 6 17402023627387103654 653340 110 17620468447368522818 6700243 42 16371856132686212151 7399639 24 18335125493265223308 86090 222 18263662730564510530 9658208 31 18124601036086343572 9777508 108 17908696581700481768 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 13.78 6.3 1.76 28.25 12.4 -0.12 -6.68 7.22 -9.33 0.46 0.17 -0.41 2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.606 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 115 14 89 130 126 120 64 49 97 34 35 27 41 101 32 81 56 107 17 47 24 28 42 72 11 105 63 26 131 65 124 18 37 121 83 53 77 135 122 79 8 67 142 43 125 114 138 144 31 134 58 139 61 98 60 75 109 10 95 84 22 87 21 99 136 140 123 40 71 129 9 50 59 13 92 100 91 111 117 54 88 133 70 93 23 66 132 103 73 108 128 106 96 102 51 4 7 145 45 113 118 78 5 74 25 62 119 90 55 20 12 137 6 69 57 94 19 143 85 104 48 76 116 38 52 44 68 3 86 110 80 82 46 33 30 16 127 141 39 2 15 29 112 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.24 10 0.3 11 0.3 12 0.57 13 0.34 14 0.08 15 0.03 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 0.12 21 -0.15 22 0.1 23 0.64 24 0.77 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.55 7 -0.66 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 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 7 20 23 24 rings 5 5 8 9 10 11 rings 6 14 15 16 18 19 21 rings 6 22 25 26 27 28 29 rings 30 0 0 0 1 1 0 0 1 3