16760039 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 20 21 22 23 23 24 25 26 26 26 27 27 27 9 26 17 27 13 43 19 44 18 21 9 11 12 14 15 16 13 18 21 28 29 20 30 23 31 25 19 32 22 33 24 34 19 22 20 35 24 36 25 37 38 39 40 41 42 45 46 47 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 7 30 20 35 18 2 1 16 8 34 24 38 21 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6.2963 -8.7113 8.6533 -7.8134 1.5067 -0.5142 5.0739 -4.6809 6.2686 0.1888 3.7958 5.0463 7.4647 -5.5726 -5.1131 -3.2429 -7.3845 1.4808 -6.9338 2.7277 -0.8327 -6.474 6.2423 -2.2626 7.4515 6.4284 -9.0891 0.3946 -0.2342 3.7558 4.1232 -5.2301 -4.443 -3.0015 2.7051 -6.7528 6.2323 -2.4411 8.3796 6.4536 7.3597 5.5757 8.477 -8.7091 -8.6599 -8.8569 -10.1773 -1.3209 -0.0086 0.0076 1.5167 -2.0027 0.2782 0.3851 0.1356 -0.1523 -0.4008 -0.2971 1.5724 0.5131 0.8558 -0.6288 0.1842 0.0451 -0.9983 0.8103 -0.2608 -0.0367 -0.6743 2.2376 -0.13 1.7081 -2.5247 -0.8139 0.5102 -1.1377 -0.8771 2.0262 1.456 -1.2212 0.5104 0.3025 -1.2929 3.1707 -0.4304 2.2321 -3.3636 -2.5237 -2.6592 -0.7953 1.3697 -0.4364 -1.871 -0.7393 -1.0306 0.5478 -0.4907 -1.5951 -0.4011 -1.3766 0.1282 -0.3549 -0.3257 0.8265 -0.1418 0.8443 -0.057 -1.1332 0.7168 -0.6726 0.2443 0.3054 -0.8315 0.6671 -0.2329 1.0184 1.113 0.1861 0.6624 -0.2795 1.6629 1.3994 1.5191 -1.0608 1.1935 -1.9727 1.3317 -1.6817 1.593 1.8646 1.669 1.2116 0.8741 -0.9804 0.2955 0.3932 -1.0103 -1.2446 2.5973 1.4942 1.7602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBCE700000072 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.7466 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187079564289273939 10299344 5 16630527332103152525 106641 1 17313103081132300313 11135609 127 17631439237817403200 11315181 36 18410292498534992009 11638347 137 16805315583643692192 12089408 11 15841550786281902748 14251764 18 15841549661169218087 14251764 46 18408325488231115043 14933364 13 18410855460128174792 150020 25 18335139769614559031 15183329 4 15051735304345536618 15301273 46 18186799162521403380 15419008 47 18187076256595634189 15510794 2 18187366519169766899 15690457 1 13406790047349023497 1577012 14 17632569483259821678 18335252 114 17989199361353532568 20157964 124 18202001032732606990 21033648 29 18266447893177199648 21130935 74 17603861145029039795 21150785 3 16415479363348756081 22224240 67 18259983794748974219 22956985 138 15215519528004968930 28498 318 9943813282944157057 3092352 35 17131834274710988943 4073 2 18337953519277154674 5219985 9 16343702127369254505 5283156 175 16343708720929802504 5758199 1 16877660154200167873 58902169 19 16917061204969347860 59682541 35 18187650232351504907 6691757 9 15647062556097609233 67123 10 18201720678594673971 9663363 56 17748827433331797475 9953998 17 18335425695227304683 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.43 32.64 1.67 1.2 18.73 0.2 0.01 -4.76 2.71 -3.58 0.05 1.75 -0.17 3.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1102.914 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 114 139 100 1 94 104 59 122 121 98 88 115 69 25 78 77 117 27 71 64 56 9 135 2 84 28 124 49 51 133 127 45 128 20 62 21 102 73 17 63 10 132 50 103 14 39 75 95 5 23 129 107 68 34 118 53 126 79 31 24 96 140 41 30 58 137 6 125 92 113 61 44 33 82 93 29 55 99 105 38 101 47 89 80 97 138 123 74 120 116 3 60 42 40 141 85 22 119 83 65 91 70 18 131 81 32 11 67 134 111 136 19 109 7 15 54 48 26 16 57 66 112 86 37 106 36 110 8 43 13 108 130 46 35 12 90 76 4 87 72 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.12 11 -0.18 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.18 17 0.08 18 0.49 19 0.08 2 -0.36 20 -0.14 21 0.49 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.28 27 0.28 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 43 0.45 44 0.45 5 -0.57 6 -0.57 7 0.03 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 10 anion 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 7 9 12 13 23 25 rings 6 8 14 15 17 19 22 rings 27 0 0 0 2 2 0 0 1 24