9549213 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 53 16 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 17 18 18 18 19 19 19 21 21 22 22 23 24 25 26 27 28 28 25 16 21 23 28 24 28 12 15 16 13 14 36 16 17 15 26 20 26 20 48 49 12 13 29 30 31 32 33 34 18 19 35 17 20 37 38 39 40 41 42 22 25 23 43 24 27 27 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 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 1.0011 0.2253 5.2787 5.9742 -1.2239 -5.445 0.8818 -1.9902 -0.215 1.9755 -3.3333 -2.4395 -4.614 -6.6655 -1.0711 -0.0295 0.2408 -6.3289 -7.5325 0.6611 1.9439 2.8897 4.2226 4.6199 2.3498 -1.4676 3.7062 6.3852 -2.7889 -3.5826 -2.1775 -2.9684 -5.1603 -4.3028 -7.2435 -5.6766 -7.2297 -5.5976 -5.9491 -7.7906 -8.47 -7.0213 2.6068 -2.142 4.0512 6.9827 7.0104 2.2574 2.6314 2.1221 1.4097 1.1258 1.595 -0.8946 1.3561 -1.115 -3.1853 -4.6227 -3.7994 0.2277 -0.2961 0.843 1.955 -2.2108 -0.3154 -2.3268 3.1066 2.4328 -3.5903 1.4918 1.2641 1.3187 1.5865 1.7655 -4.3599 1.8146 1.3012 0.9746 -0.5927 0.4972 -1.0619 0.0881 1.6391 1.2032 0.5996 3.6914 3.7944 2.7599 1.603 2.8637 3.1988 1.0507 -5.2092 2.0234 0.3823 2.1249 -4.727 -3.0308 2.7015 -0.7082 -1.6819 0.5774 -0.6557 0.4854 0.0427 -0.3989 0.4606 0.9613 -0.0373 -1.161 -0.5971 -0.0358 -0.3245 -0.412 0.1065 -0.9789 1.1248 0.5094 -0.196 -1.1986 -0.8456 0.4446 1.1221 0.016 1.4529 -0.7735 0.5548 0.6484 -1.8686 -1.7414 -1.1755 -1.2804 -0.5886 1.1288 -1.2001 -0.5388 -1.9451 1.7922 0.7569 1.7189 -2.2246 -0.0096 2.4604 -0.7666 -1.137 1.2478 0.9978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B59D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.6263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409451379806823917 1100329 8 18338792317362629674 11796584 16 18339644547054479190 12166972 35 12751237016917848440 12293681 160 17917714582697914841 12549972 3 17771900803754543936 12623949 98 13262667089625088840 12788726 201 17613721843704406799 13540713 5 18268970056666362687 13726171 33 18045513160410989932 14400156 96 18262240998660647069 14790565 3 18408602556666429693 15420108 30 18408877443559206855 15664445 248 17768257803709827303 15927050 60 18411698798727928775 16752209 62 17538537191653396758 17913733 40 18339095821732120731 21033648 29 18341607170150773609 21133410 62 18200889396491432673 21279426 13 18202009823839630652 23845131 108 18408039607462367379 24893992 56 18273212011444304345 249999 5 18264770957071073375 3411729 13 18188772743349776563 38570 142 18202568354619967829 4058900 60 18338524032472597793 5252454 2 18340754980325620853 5265222 85 18119543278192453884 5385378 56 18337113358916874241 57124632 79 18264761070251289941 57527295 17 17987788735184777630 59755656 520 18411976979506200549 6009941 240 18200592618330194928 6371380 46 18343014523733472408 6679774 75 17968649428911849306 7226269 152 18131075965045521840 9658208 31 18341893051504914385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.39 14.52 5.41 1.6 15.98 8.89 0.82 -20.08 -2.2 2.61 1.65 -1.04 -1.29 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1154.448 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 79 7 57 94 40 75 100 89 78 41 58 55 69 83 77 29 52 87 39 63 26 76 93 105 81 98 47 86 53 49 10 14 32 35 20 99 60 34 31 101 4 95 51 56 80 84 46 74 13 73 97 59 16 91 9 48 61 6 71 37 38 67 27 66 30 33 90 103 92 36 15 3 106 44 17 50 8 96 45 102 23 85 12 5 28 104 11 54 24 62 42 72 22 25 88 2 43 19 18 68 21 70 82 64 65 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 -0.9 12 0.26 13 0.27 14 0.27 15 0.11 16 0.24 17 0.23 2 -0.16 20 0.41 21 0.1 22 -0.15 23 0.08 24 0.08 25 0.08 26 0.47 27 -0.15 28 0.56 3 -0.36 36 0.36 4 -0.36 43 0.15 44 0.15 45 0.15 48 0.4 49 0.4 5 0.05 6 -0.9 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 hydrophobe 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 14 18 19 hydrophobe 3 5 7 16 cation 3 5 8 15 cation 3 8 9 26 cation 5 3 4 23 24 28 rings 5 5 7 15 16 17 rings 6 21 22 23 24 25 27 rings 6 8 9 15 17 20 26 rings 28 0 0 0 0 0 0 0 1 3