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1 1 1 2 1 1 1 1 8 9 11 15 16 1 1 9 8 10 13 38 1 1 10 9 12 17 39 1 1 11 8 20 14 40 2 1 12 1 10 14 19 1 1 13 7 18 9 41 2 1 14 2 11 12 42 1 1 15 3 8 21 43 1 1 26 5 24 28 32 1 1 27 25 28 33 61 1 1 20 11 53 23 25 57 1 1 21 15 54 24 26 58 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 1.9407 -0.4432 -0.5957 0.1279 -5.7483 -1.7551 1.9429 -0.2154 0.8985 0.6983 -0.9056 0.6344 2.2537 0.1148 -1.2674 0.5969 1.6988 3.2652 -0.2127 -1.5974 -2.0506 4.6552 -2.8585 -3.3786 -4.0129 -4.5154 -4.4081 -4.5786 -0.9433 5.4971 5.1018 -4.498 -5.6816 -0.1685 6.7859 6.3905 7.2325 0.8468 -0.2874 -1.6548 2.6792 0.9557 -1.9566 2.6494 1.6708 1.4581 2.7244 3.2859 2.981 0.182 -1.2566 -0.1871 -0.9547 -1.4483 1.8532 0.2734 -3.0906 -3.6899 -3.8144 -4.8878 -3.6252 -5.5438 -3.8254 5.1605 4.4599 -3.8272 -4.217 -5.4975 -5.5679 -5.8994 -6.5492 0.9025 -0.4394 -0.4124 7.4414 6.7389 -5.7676 8.2359 -3.3471 -3.5374 2.3705 1.3755 0.9129 3.5032 0.6109 0.0925 -0.2033 -1.5677 -1.2317 -2.7919 -0.0562 -2.3926 1.1531 0.7714 -1.7477 0.7645 -3.9084 -1.0838 0.7667 0.6259 -1.3737 0.776 -1.9254 1.142 -1.2287 0.3013 3.4644 -0.3838 1.5072 2.6402 -1.8872 4.6519 -0.512 1.3791 0.3694 0.5735 -1.498 -1.5372 -1.0252 -2.0888 1.3253 0.931 -0.8861 -2.6329 -1.8616 0.4479 1.8256 -4.1836 -3.6019 -4.8312 -0.76 0.4848 -4.1255 -4.1819 -1.2216 0.4743 -2.9882 -1.9073 -1.436 0.4814 0.6777 -1.0781 2.303 2.8667 3.2486 2.9767 -2.9762 -1.5526 -1.6631 4.4687 5.5291 4.8508 -1.2984 2.0662 1.4961 0.2698 0.4212 -1.4311 0.6695 -2.2691 1.5114 -0.9766 -1.0642 -0.1919 0.8864 1.5975 -0.7148 0.6315 0.1672 -0.7767 0.3073 -1.3125 2.7481 0.9617 1.2772 -2.0586 1.5329 0.4028 -2.4187 1.7401 -1.6274 0.8084 -0.3085 -0.4893 -0.0619 0.869 -0.5817 0.471 0.2389 0.4236 0.3509 -1.0999 -0.6336 1.6615 2.0779 0.017 -0.1067 -1.413 -0.5199 -1.7188 3.4237 3.3447 2.3855 2.011 0.9834 2.261 1.3987 0.687 -2.876 2.3956 -0.1544 -1.558 -3.4736 2.7414 -1.437 -2.2925 0.4222 -0.9836 -1.1855 1.6342 -0.9499 -0.3521 1.3383 0.169 0.2794 1.2566 -0.3906 0.3051 -0.1708 1.4701 0.7136 -1.8654 2.2898 -1.037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8AFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.0543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.172 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18192988219228259587 10032420 55 18114164346771026401 1100329 8 18194402418745559793 11007060 377 18340769363965334608 11421498 54 18334286570187437347 11578080 2 16227725516560132253 1200032 147 17487359066086983931 12236239 1 18335702762538719708 12422481 6 18191576472067706594 12788726 201 18337658785651472330 13692115 46 18051162420957974078 13782708 43 15266207227997351751 13911987 19 17968085460686512070 14068700 675 17986949842351545597 14787075 74 18261114088460192712 14790565 3 18411698798684879488 14840074 17 18040714779459265294 14856354 85 18337956804521090871 14955137 171 18264486372200475815 15219462 58 17243880964489740099 15297060 5 17346607357031836043 15420108 30 17843980143180795065 17980427 23 17822305547539983253 19311894 1 18270953678078026767 34934 24 18339644434900396593 3493558 16 17486201511633411880 404807 14 16121096996845379598 4173938 77 17458636669927419836 4258327 124 16516546537436985516 469060 322 18186798089138594213 59755656 520 18187646929253089938 9896288 288 18200884958935841721 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.25 12.83 4.32 1.97 15.38 1.12 -0.13 2.26 -0.4 -2.37 0.36 -0.82 -0.79 -2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1519.793 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.8 Conformer RMSD 7 2011.06.29 1 Diverse Conformer ID List 6 2011.06.29 1 2 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.68 11 0.14 12 0.28 13 0.3 14 0.28 15 0.42 16 0.57 18 0.14 2 -0.68 20 -0.29 21 -0.29 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.42 29 0.66 3 -0.43 30 -0.15 31 -0.15 34 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.57 44 0.37 5 -0.68 53 0.15 54 0.15 55 0.4 56 0.4 57 0.15 58 0.15 6 -0.57 64 0.15 65 0.15 7 -0.73 75 0.15 76 0.15 77 0.4 78 0.15 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 7 8 9 13 16 rings 6 22 30 31 35 36 37 rings 6 8 9 10 11 12 14 rings 37 10 10 0 2 2 0 0 1 2