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57 58 59 60 61 -0.5498 2.4898 -6.8249 -6.9922 4.7471 2.0222 1.4151 -2.0435 3.5145 0.3273 1.3987 0.7803 -0.7904 2.4347 2.4454 3.5511 0.3697 1.8184 0.1596 -3.3088 2.4495 4.7234 0.3843 2.236 0.5772 1.4237 -4.4724 1.6154 -5.7186 -5.7999 -3.3908 -4.6362 -8.0141 -8.0734 5.8556 6.6242 5.907 1.3442 -0.0336 -0.4806 2.3064 -0.6516 -2.0765 3.2609 -0.4202 3.0441 0.0525 1.4372 -4.4137 -2.5359 -4.692 -8.8697 -8.0267 -9.0074 -8.0182 6.1026 7.5812 6.0754 0.2847 1.4905 1.7961 -0.2916 0.7699 0.022 -0.5345 0.3862 5.5457 -0.7632 0.0308 -2.5273 0.1462 -2.0969 1.5875 -0.0522 -0.324 -2.951 -1.3113 -2.5864 1.9635 2.5417 -0.0997 -4.2773 -0.8892 -3.9086 3.2936 3.8717 -4.7553 0.0078 4.2477 -0.1135 -0.3722 -0.3308 -0.4658 0.2252 -0.7637 -1.5676 -0.6501 0.5237 6.4688 -0.0585 -1.9865 1.2329 2.3098 0.2148 -4.9467 -4.2768 3.5807 4.5614 -5.7844 0.1963 -0.4167 -0.6532 0.0842 1.2619 -0.6433 -1.7999 -2.5946 -0.8224 1.4954 6.5556 6.2234 7.4524 1.2597 0.7872 -0.8464 1.9771 1.7763 -1.1328 -0.6028 -0.5224 0.0644 -0.9446 -1.0951 -0.9947 0.0795 0.2379 -0.7306 0.507 -1.9158 -1.8472 -0.1886 0.0975 -1.1858 1.3078 -2.3637 -1.8934 -0.2346 -1.9978 -0.6646 -1.087 -0.0493 1.3212 1.471 2.0849 -0.0785 1.0693 1.6953 2.4507 2.4707 -0.2817 -1.9576 -2.2202 -2.4871 0.4931 -1.5226 -0.9089 -2.9939 -2.5606 0.4177 -2.3439 -1.7341 2.1266 3.1539 -0.7462 0.2802 1.627 0.7133 1.4664 2.9216 2.9113 -0.5453 0.7756 -0.4469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.146 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18270953640499266623 10165383 225 18060131051775031586 10258939 38 18262791848740785242 11297750 10 17838905828452444126 11445158 3 18262508307658335564 11456790 92 17822018567364661233 11505856 67 16243524859018307749 11828532 37 17386017217115901379 12058002 1 18195555660366944834 12202916 173 18334564721155496739 12608794 3 18266157595504291303 13383668 362 18118677966287547401 13540713 4 17909821042988582574 13540713 5 18052530273039941231 13617811 41 18339090315736995830 13636023 51 17168435985490406253 13782708 43 17458925811710657083 140371 6 18338809939580991289 14068700 675 14634865310634804582 14400156 266 18129091402570932958 14400156 350 18337113457580310117 14840074 17 18411971473785374958 14955137 171 18408889559730092004 15420108 30 17979070810398765772 15775530 1 17619626887493054038 15840311 113 17560802108947522295 15927050 60 17761499488581803364 16992610 120 17988364880084509088 17980427 23 18341321305522131998 18365409 1 17631439245500113127 18393751 57 18271226301802393210 1979834 28 18342742892531517194 21344244 78 18413393128855413505 2260408 40 18130235839498420099 25019877 29 17632003213703122630 255183 313 18129074824313875506 3380486 145 18195784337315719980 4149490 64 18189335844466427867 4340502 62 17704065192681405298 57527306 92 18040727982964323846 6004065 56 18334293180210989619 613672 6 18262808367317341963 6695519 79 17486172735790040146 7399639 24 18125989487238203142 9962374 69 18335132155402726451 9982175 49 18198327640702180343 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 731.86 16.07 6.49 2.34 32.2 8.13 -0.54 -5.37 -13.81 -8.85 5.84 -2.11 -0.97 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1639.069 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 23 73 43 15 72 61 60 69 63 36 53 12 77 42 34 47 45 59 64 70 9 68 38 6 71 78 33 17 20 44 54 14 75 74 76 37 40 51 41 50 39 65 31 67 46 35 22 49 13 11 55 52 62 28 24 19 18 57 26 29 8 4 10 21 58 16 30 48 32 3 25 27 2 66 56 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.57 10 0.5 11 0.12 12 -0.14 13 0.57 14 0.63 15 0.18 16 0.53 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.28 34 0.28 35 -0.15 36 -0.15 37 -0.01 38 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.28 50 0.15 51 0.15 56 0.15 57 0.15 58 0.15 6 -0.36 7 -0.48 8 -0.55 9 -0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 5 22 35 36 37 rings 6 11 15 17 21 23 26 rings 6 12 18 19 24 25 28 rings 6 20 27 29 30 31 32 rings 6 3 4 29 30 33 34 rings 6 7 9 11 14 15 16 rings 38 1 0 1 0 0 0 0 1 3