187353 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 8 8 8 8 8 8 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 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 11 15 13 37 13 15 22 42 22 8 10 11 23 9 24 25 12 26 27 13 28 29 30 31 14 32 33 34 35 36 16 17 18 19 22 20 38 21 39 21 40 41 1 1 1 1 2 2 1 1 2 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 1 1 1 1 1 2 1 1 7 8 10 11 23 3 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 -0.0208 0.9774 2.1745 -1.4433 -1.2487 -1.8748 2.3574 2.7094 4.0424 2.1768 1.0721 4.3569 1.8098 5.6656 -1.2258 -2.2781 -2.5898 -2.9608 -3.5838 -3.9547 -4.2663 -1.8954 3.1659 1.9117 2.745 4.0102 4.8465 1.4071 3.1063 1.2045 0.8482 4.42 3.5471 6.502 5.872 5.6229 0.7219 -2.7265 -3.8409 -4.4861 -5.0409 -0.7803 0.1233 -3.1717 -3.2981 -0.1775 -1.0191 -2.2277 -0.3475 1.1181 1.2947 -1.2222 -0.3625 2.7744 -2.6607 2.9554 0.1631 0.6879 0.0445 1.8479 0.5611 2.3645 1.7211 -1.1691 -0.7684 1.5596 1.6969 0.7858 0.8325 -0.7853 -1.2593 0.2755 -1.3748 3.295 3.2436 2.5228 4.0196 2.4751 -4.0974 2.3593 0.0692 3.2678 2.123 -1.839 -0.8724 1.1075 -0.8155 -2.6572 2.1972 0.3767 -0.7962 -0.4574 0.2732 0.4646 -1.6419 0.5019 0.1626 1.2545 -1.5047 -0.5982 0.5996 -0.9648 1.4306 -0.1337 1.0639 1.0099 -1.4079 0.1537 -1.3896 1.2427 -0.3117 1.111 1.0424 -2.5249 -1.9956 -0.4607 1.0726 0.6964 1.4054 2.2373 0.9075 -1.8949 2.3655 -0.419 1.7105 2.4634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002DBD900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 57 8430323445541492409 11370993 70 18334577953437454608 11640471 11 17703498926722503188 12390115 104 18267875058969742364 12633257 1 18041543755571349640 12892183 10 18335998475754263153 12930653 34 18338240473861748194 13533116 47 18117849798388995425 13583140 156 18338802208861618909 13994607 96 17772482432521267720 14178342 30 18114473356397663471 15295992 7 18048328751569179745 1813 80 17126498147244986998 21401589 2 17986106538350414808 21618674 25 18335136492538739729 21731228 192 18336264660610138974 21756936 100 18126000705888218996 23559900 14 17897180038901921173 27216 239 18270680994899493973 474 4 18343292670126014900 495365 180 18189334563600179215 57724786 102 17845102765711092321 633830 44 18272367599129893164 9981440 41 18338507638197242248 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 9.02 3.61 1.79 6.35 1.33 0.39 -10.39 -3.34 3.51 -1.01 -0.86 0.2 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 851.66 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 23 69 8 113 107 87 76 79 41 71 123 78 115 100 103 56 33 32 95 77 14 55 53 68 105 18 27 84 72 97 35 15 110 81 116 66 67 111 94 50 38 92 118 60 109 61 108 46 37 28 21 51 102 19 86 57 114 59 117 17 83 88 3 63 121 98 49 36 73 125 70 30 31 80 5 20 40 22 64 120 13 96 122 48 39 62 106 43 25 34 16 82 6 44 58 24 91 74 29 10 99 101 89 11 90 119 47 7 12 4 124 45 75 93 85 9 104 1 42 112 54 65 26 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.43 10 0.06 11 0.28 13 0.66 15 0.63 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.63 3 -0.57 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 5 -0.65 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 3 13 anion 3 5 6 22 anion 5 7 8 9 10 12 hydrophobe 6 16 17 18 19 20 21 rings 22 1 0 1 0 0 0 0 1 1