69185488 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 16 16 9 8 7 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 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 8 16 16 17 27 10 14 16 18 7 8 28 29 9 11 30 31 10 32 12 13 33 13 34 37 15 35 36 19 20 18 21 22 25 38 26 39 23 40 24 41 24 42 43 27 44 27 45 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 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 -2.8315 -1.2404 7.1304 1.3814 -3.5037 -2.9116 -1.9943 -3.7963 -0.7146 0.1329 -2.4264 -0.299 -1.5788 2.1962 3.5114 -2.6116 -1.8685 -3.0914 4.576 3.6694 -1.3186 -3.7866 -2.0269 -3.2451 5.7987 4.8921 5.9567 -2.3149 -3.5549 -4.4066 -4.4947 -0.3592 -3.4223 0.3041 2.3846 1.7189 -1.9168 4.4648 2.8467 -0.3676 -4.7387 -1.6187 -3.7816 6.6277 5.0153 -1.4115 1.052 0.7255 -1.162 0.4185 -3.3462 -2.5716 -2.4753 -2.22 -1.5046 -2.2075 -1.1408 -1.4921 -0.4309 -0.1224 0.0448 2.1013 1.5966 -1.0157 1.057 3.2857 2.3042 3.9665 3.484 -0.7293 1.3435 0.4503 -4.0329 -3.9968 -3.1323 -1.881 -2.5144 -2.4727 -0.5867 -1.0181 0.5189 -1.2081 -1.9391 1.7596 3.6677 1.9357 4.8851 4.0269 -1.4246 2.2613 -2.6231 -1.8517 -1.2324 0.3035 -0.7895 -0.6074 0.3073 -1.5022 -0.1224 0.7234 1.5826 1.9988 2.4283 1.2188 0.5655 -1.677 -0.6361 -0.184 0.6858 -0.1622 -0.1199 0.8206 0.8735 1.339 0.0788 -0.7692 -0.6487 -1.2231 -0.0003 -2.1316 -0.9043 -1.1067 1.9273 2.7095 2.1273 1.4946 3.4207 1.2479 -0.2659 -0.4781 1.1919 1.2869 2.1122 0.1718 -1.3364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FAFD000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.9414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18409447007466468834 11578080 2 18056784068864201518 11607047 403 18127708024286749111 12156800 1 17758727409024261461 12788726 201 18338220635777209587 13761468 95 18043523920099512148 13994607 96 18113339700064532587 14123250 116 18335975381240131641 14187579 7 18341611577093193520 14713325 29 18341892987281332719 15021287 119 17318150746312111570 15183329 4 17967808337524658166 16994733 274 14419502899288829991 17492 54 17751051740041937047 19930381 70 17404005420028753873 20642791 239 17969757809899467173 20764821 26 18265336277720283800 20775438 99 16539295655448005671 21756936 100 18338798910084123016 22907989 373 18409163350530255658 3610482 184 18335437742156863548 394222 165 17028213945398921843 437795 83 18191595344977302300 50150288 127 17471913280906089356 5171179 24 18058164119224041536 531348 171 18201722812988218390 57527573 199 14653409325777019051 57527585 103 17241065286915193427 6034566 193 18118395151719617525 6700243 42 17698760160799206566 7288768 16 17969512515273655193 9896288 288 18127985113733118473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.22 11.4 4.41 2.09 27.25 2.5 -0.12 1.91 -3.63 -6.93 0.95 -1.79 -0.77 -2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1162.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 2 73 97 96 109 15 99 78 66 10 30 94 50 89 56 86 79 93 80 111 47 60 38 69 24 64 27 34 113 12 36 61 37 23 54 55 13 119 44 45 110 83 98 88 29 84 74 16 7 6 118 107 40 4 20 117 28 35 63 26 108 57 5 116 8 48 92 103 18 9 81 3 52 33 43 82 115 53 31 101 14 112 58 71 104 62 91 46 17 75 22 102 85 106 32 68 77 51 59 39 67 87 21 42 70 41 25 100 105 65 49 90 19 72 95 11 76 114 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.29 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.42 15 -0.14 16 0.43 17 0.04 18 0.23 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.19 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 0.14 7 -0.14 8 0.23 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 5 2 5 16 17 18 rings 6 15 19 20 25 26 27 rings 6 17 18 21 22 23 24 rings 6 7 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 1