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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 -1.2427 1.5363 -3.4735 -5.2391 5.5017 -6.3606 -1.019 -0.0043 1.2641 1.9514 -1.84 -0.3104 3.2571 0.93 -0.8445 -1.8934 2.2425 -1.9358 3.9351 3.7194 2.9322 4.2734 -3.2194 4.1283 4.6243 4.795 -4.2643 -6.2443 -7.1995 0.3341 0.972 2.2865 -1.0185 -0.0002 0.6293 -0.2583 -1.3488 -1.6638 -2.8512 2.0535 2.0432 -2.5379 -1.3336 -2.6188 4.3187 4.0415 2.5657 2.1284 5.2588 4.4266 3.945 -1.303 3.7836 4.8758 0.8854 5.0741 -4.7414 -3.7892 -7.6497 -7.9953 -6.6741 0.8133 -1.1753 -0.9163 0.9585 3.2468 1.8956 -1.6679 -1.7192 -0.8381 -1.021 -0.3852 -1.715 -0.111 -0.837 -1.2868 -0.3047 -1.1356 -2.9242 0.0604 -1.0665 1.3022 -0.8129 -0.3482 2.2489 1.151 2.2975 0.4227 1.6818 2.1861 -2.7543 0.2174 -2.0689 -1.4797 -2.7508 0.209 -0.8431 -2.1625 0.7058 -0.6017 -2.1254 -0.4152 -3.0536 -3.836 -2.8975 -0.9542 -2.009 1.2458 1.7519 -0.3334 -1.8597 -0.7986 0.8208 3.2586 1.9533 -1.0004 1.2376 -0.2607 1.2582 1.3425 2.7582 2.8425 -0.2545 -2.8653 -1.435 -0.4651 0.5307 1.3242 -0.0979 1.0711 0.9063 -0.4738 0.2204 -1.4607 -0.6146 -1.6176 2.2841 1.7545 2.078 -0.0221 0.7456 1.7079 -1.1662 -1.55 -0.3739 -1.155 1.1169 0.1963 0.4045 0.1251 -0.9138 1.2157 0.99 -0.5214 -2.2658 -1.6649 -1.6897 3.094 2.7116 2.1136 2.192 2.5117 2.8827 -0.9269 0.0739 0.8333 2.6194 1.2487 -2.1976 -0.5672 -1.5214 -1.2628 -2.5931 -1.2248 -1.4048 -1.8983 -3.5662 2.1001 1.1146 0.9285 -1.4429 -0.4283 -1.6118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017DCD4200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14129329642892282685 10498660 4 17417816205238728872 10692045 39 17749383720208510986 10693767 8 13830129460067153732 117089 54 8285388056394583032 11961588 58 18059570338417798563 12422481 6 15430323503856705059 12553582 1 15502370167060940310 12633257 1 14779555612000290619 12788726 201 17918277523850626185 13140716 1 15936964267042813410 13224815 77 17915755352040903594 13533116 47 17604145909138237570 13782708 43 11743250919920863661 14178342 30 16443911725042526450 14251764 30 8358260341171312753 15082195 135 17346592014976202745 15163728 17 18272377476969085103 15183329 4 13542463138603509121 15238133 3 17821733857776007060 15840311 113 17968371248501217877 17134984 74 13542167407966205149 17492 54 15913329121546088996 1813 80 11312052136849839187 18222031 100 11743836962936800891 19438510 23 18337951302615120400 1979834 28 16515687706216137195 20645477 70 13542454354746561587 20715895 44 18341894069459772689 20775438 99 12462981339309286828 21033648 29 17968106360181782544 21344244 181 12895064163328724173 21475661 188 18261957478604003260 21637258 2 9511461113093720409 21641784 216 16630250217014516897 21792934 111 15864638238208645389 22122407 14 18115593634883932425 22393880 68 15338822188847382479 23522609 53 8717412662458986703 23559900 14 18272377425714918710 23569914 152 13107903020297932761 27425 322 18410285930628156879 2838139 119 18336538331494434717 3472631 163 18411416228449342805 34797466 226 18201443528781977413 3680242 22 18040713658188445200 4340502 62 17240204309602491857 465052 167 10665234726464562977 474113 269 12035721059963678881 5104073 3 17531240694724942458 57724786 102 17749675194307131412 58260988 393 18048315836254608130 633830 44 18411415111552507510 7970288 3 9511468822386748929 960060 61 14979950346658284037 9896288 288 14568497873990588910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 13.52 2.76 2.05 18.16 1.12 0.31 14.75 -1.41 -0.44 -0.22 -1.03 -0.75 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1201.227 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 6 23 10 43 30 15 37 9 32 22 5 13 35 3 40 25 24 16 33 4 38 26 21 27 17 34 14 41 2 36 20 42 31 12 29 39 44 7 18 11 28 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 7 0 0 0 0 0 1 10