53782692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 7 20 8 21 10 22 11 23 9 12 24 8 9 13 11 14 10 12 15 16 17 18 19 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 2 7 11 14 1 1 10 3 12 9 15 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 -1.2973 -2.5816 3.0215 -3.0081 0.5659 3.0273 -0.595 -1.5509 0.6243 1.9152 -2.1799 2.0585 -0.2478 -1.0145 1.9566 -2.8135 -1.411 2.3828 1.1195 -1.5793 -3.0704 2.9758 -3.3789 3.8617 2.0102 -0.3605 0.9068 -1.5941 1.3706 -1.9552 0.7815 -0.3949 0.8207 0.1553 -0.4508 -1.2897 0.768 -1.3348 0.2114 0.4241 -0.4972 -1.3513 -1.8392 2.088 0.4725 1.7893 -1.5787 -1.4627 -0.5484 -1.4375 0.2309 1.0689 1.3269 -0.5983 -0.7011 -0.4553 0.2242 -0.2527 0.938 0.2044 -1.7395 -0.6236 -1.3462 1.1143 1.7145 1.2486 0.1043 0.3784 -1.3227 -0.1755 1.9677 -0.5146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0334A8A400000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.4439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.853 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18040432187738303684 12932764 1 17846779628428032352 16945 1 18341047540169641636 19766037 51 18267891418067610774 20201158 50 18334286587188185594 20281407 28 18409455807701392747 20653091 64 17059201730037435472 20711985 344 18044361734653111717 20871998 22 18261404393936811707 21061003 4 18130781313188106096 22802520 49 18262235521410772892 23552423 10 18335978649915881260 2748010 2 18341040814387915372 29004967 10 18335421321768903096 3248919 1 18187636999124917860 81228 2 18261940861185826021 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 4.6 1.81 1.13 0.75 0.1 -0.04 2.26 0.03 0.31 -0.08 -0.65 0.01 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 400.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 130 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 9 69 58 102 27 52 78 57 40 31 66 95 73 14 93 21 11 42 50 98 92 86 13 36 44 64 60 89 2 65 41 81 88 82 17 15 19 6 90 39 72 26 101 24 51 10 48 83 5 49 4 37 75 77 34 84 47 97 23 45 16 59 96 68 38 94 33 28 62 53 99 55 8 22 35 7 12 18 80 103 54 71 29 100 74 30 61 46 79 25 32 91 85 67 63 87 70 43 20 76 1 104 56 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 0.34 11 0.28 12 0.28 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.68 7 0.34 8 0.28 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 12 3 3 0 0 0 0 0 1 6