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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -3.575 5.0873 6.7345 0.43 -2.3498 0.7641 2.9762 -0.0829 -0.3879 -1.8031 -1.4934 1.3043 -3.7364 2.6618 -4.3291 3.4828 -4.5263 1.6446 3.2025 4.8475 -5.7117 1.0903 4.5697 -5.909 5.3928 -6.5017 -0.4219 -4.2674 -1.06 -1.1756 4.172 -2.4519 -2.5673 7.1952 -3.2055 0.5683 -0.1156 -0.4234 0.054 -2.4223 -1.7852 -1.4413 -1.8834 -4.1004 2.5291 5.5075 1.5097 1.4316 -6.2428 -6.5239 -7.5784 -3.5145 -4.7639 -4.9534 -0.4835 -0.6913 4.7554 3.4409 3.6982 -2.9489 -3.1543 8.2815 6.9552 6.7527 -4.2892 3.4282 2.8689 0.7053 0.8973 1.203 -1.3729 -2.2183 1.7658 0.9253 0.4442 1.3037 -0.145 1.258 0.1236 2.371 -0.9787 0.1866 -2.348 1.4152 -0.7492 2.4125 -3.7257 1.6157 0.228 0.5322 1.3411 -3.7742 4.5217 -3.4741 -4.1189 3.9232 -3.519 -4.1638 0.981 -3.8638 1.7533 2.8004 1.9528 0.3057 0.5807 -0.625 0.313 1.9864 -0.7041 2.2311 -1.5861 -4.2026 -4.3263 3.2414 -0.6079 1.3717 5.2704 4.2253 5.0015 -3.2034 -4.352 4.8481 4.0601 3.7856 -3.284 -4.4304 1.1005 0.1501 1.9085 -3.8968 0.7617 -0.331 0.2403 -0.685 -0.4352 -0.2827 0.1628 0.3781 -1.898 -1.5715 0.7603 -0.3976 -0.2487 -0.247 0.3475 0.0414 -0.6654 -0.0057 -0.3717 0.1991 0.5273 0.1298 -0.2092 -0.4857 0.0765 0.1106 0.2189 1.3603 1.4223 -0.9031 -0.6252 1.5039 -0.8216 1.5616 0.382 1.26 0.0146 -2.2811 -2.6872 -2.4666 -1.3273 1.2312 1.52 -1.1183 -0.6051 0.4225 1.0251 -0.7226 0.982 -0.8063 0.2508 1.6284 2.2906 0.654 2.3028 -1.8476 -0.6835 0.179 -1.6032 2.4406 -1.6956 1.5277 2.2325 1.9386 0.4449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C76AF00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 164.5472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18130488770270765913 10050765 1 18193839465378554996 10816530 23 18409171034105513832 1100329 8 18410570717203753812 11135609 187 18264194839301745989 11513181 2 18201720622344388663 11578080 2 17773294924570125002 12107183 9 18334846187927057074 12156800 1 18121749946078668019 12788726 201 18048026664801874778 1361 2 18336549300450278297 13692114 37 18270104824910128487 14394314 77 18412830201568350537 14790565 3 18339927021914895197 14904385 31 18409731751034546363 15131766 46 15649050584531088238 15347590 135 18200328636992723561 15400415 2 18339362938174912945 15664445 248 17478337435452464519 15927050 60 18412825750659081383 15968369 153 17913473912452505019 16112460 7 18335978671364759858 16993438 75 18263088863284388339 17138139 8 17984671590019408151 19319366 153 18271235028363171703 19427546 62 18337395941668249033 21133410 90 17416413276274776923 21197605 99 18336555954289140867 21236236 1 18264203793564954246 22311459 1 18408602540425778028 23576562 1 18116731788596085124 244849 19 17988102044701900558 350125 39 18119527889667289412 3633792 109 18261941978636563221 4058900 60 18266467507522992321 4073 2 18411135879418539466 4340502 62 18410014307963174589 469060 322 15936960950832792847 5080951 261 17970041517895063802 5171179 24 17555443286641479187 59755656 520 18335415768740128030 6036956 94 17684937194866488797 653340 110 18195243549356849370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.75 14.51 6.41 1.21 8.17 4.18 -0.01 -13.83 -2.92 -5.42 -1.33 -0.34 0 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1492.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 4 78 86 31 80 56 47 29 94 54 55 66 63 40 76 35 77 53 39 84 20 58 50 7 16 91 37 17 28 52 43 95 44 97 71 38 98 64 79 88 67 92 81 19 34 10 21 12 73 75 96 89 62 11 74 60 32 45 26 65 25 72 6 46 68 8 3 70 1 42 69 85 51 22 27 57 48 59 83 87 9 49 15 18 33 23 5 93 24 82 30 41 61 14 36 90 13 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 0.31 17 -0.15 18 0.48 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.29 23 0.08 24 -0.15 25 0.08 26 -0.15 27 -0.14 28 0.28 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 0.28 35 -0.15 4 -0.84 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.62 60 0.15 61 0.15 65 0.15 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 18 cation 6 13 15 17 21 24 26 rings 6 14 16 19 20 23 25 rings 6 27 29 30 32 33 35 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 16 18 rings 35 0 0 0 0 0 0 0 1 1