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1 2 1 2 1 1 1 1 1 1 15 6 21 14 46 2 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 -7.8422 2.2642 1.4234 4.0447 1.6685 1.8963 -2.7934 2.961 -0.0957 0.486 0.9458 -0.4087 -1.414 2.2606 2.8767 -2.5512 -1.5983 0.8719 2.1421 2.2343 3.2795 3.6796 -3.9281 -0.1372 4.3763 2.4401 3.9838 4.0503 0.1465 -5.2432 1.4163 3.5736 3.5265 -5.9479 -5.7568 -7.1661 -6.9749 -7.6797 2.9896 0.4457 -0.1199 -1.7583 -1.249 0.4725 -0.6324 3.7619 -3.4384 -1.3398 -1.7981 -2.3299 3.4136 4.2115 4.3124 -3.95 -3.8427 -1.1338 4.4886 4.9056 4.7991 3.4446 3.5366 5.0718 5.1452 3.6623 -0.6396 3.8953 2.4331 2.4874 3.992 2.5382 -5.5595 -5.2171 -7.3747 -8.628 3.0103 3.2421 3.7277 -0.7373 0.2588 -3.7164 -5.0007 6.4333 -1.5215 -0.881 2.0185 -0.0286 -1.2236 1.0821 -0.4802 0.4282 0.8532 -0.4365 -0.5862 -1.4412 2.4481 3.0072 -2.7995 -0.4065 -3.0383 -1.7922 3.2711 2.1873 4.34 -2.6548 -4.4928 4.6053 -1.086 5.1317 -5.4341 -3.72 -1.2423 -0.2747 -0.5877 0.3803 0.2237 6.9134 -0.9995 -2.1246 1.3774 0.6247 -0.9495 0.3986 -0.6069 -0.1364 -2.4167 -1.61 -1.4996 -1.4154 0.1479 -2.4596 -2.2144 -2.6594 2.8862 2.5611 1.2416 2.8976 4.7003 -1.6907 -2.5454 -4.5582 -4.8225 5.2293 -3.4755 -3.7711 -5.557 -6.4308 0.2714 -1.871 -0.1446 1.0122 0.7335 7.9655 6.8845 6.3906 -2.0071 -3.3178 -0.2447 2.0134 1.0848 -0.8558 0.5637 -0.5543 -0.3413 -1.1784 -0.3166 1.1079 -1.0153 -0.6834 -1.1181 -0.8535 1.2054 0.1178 -0.0627 -0.4003 -2.5924 -0.0732 0.7111 0.6656 -0.8152 0.2463 1.3748 -0.3614 0.9814 0.5151 0.7695 0.7391 2.3661 -0.6786 1.527 -0.8604 1.3452 0.1516 0.8443 -2.2505 -1.0497 -0.5928 -2.0827 1.5639 1.7284 -0.5054 -1.3127 0.7762 2.2711 -1.4194 -2.9964 -2.737 -0.751 1.7258 0.0419 0.8589 -1.8358 -0.6921 -0.1007 0.0673 1.6413 1.4706 -0.4124 -1.3322 1.3998 3.3675 2.4247 0.7728 0.562 -4.2505 -1.4754 2.4613 2.1328 0.0097 1.1471 -0.2212 1.4622 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396613D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.7429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.15 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17328568532816469090 10675989 125 18199479941968754577 10985338 1 18128814333930221511 11136131 41 18340762762453485729 11720765 8 18410568453671579993 12633046 712 18116174241510964515 12788726 201 17833016874085014546 131258 43 18122075196090624702 13636023 51 17458642111350562607 13757389 114 9435685043729462465 13782708 43 17895194351700683967 13835254 42 18122902028380414090 140371 6 17762334717411578030 14068700 675 18119249459053083362 14150023 79 18122905592817770665 14415360 78 18051128391372762412 15183329 4 18343309146158697767 15200665 1 16755502535295472362 16992752 21 18123202203929977486 17980427 26 18197205069621423135 18365409 1 17473264271495631285 19246450 95 17979336883876071912 19301679 30 17906176144610564387 19311894 1 17907861704725800449 21344244 78 18338786806966743754 21639891 77 17973996255083031493 21968339 14 18410291449650160285 22311459 1 18411701031989200276 23559900 14 18340775935412860235 23845131 108 17761771067320256690 3534868 343 18119545249298216862 376196 1 17554616466856535980 3882209 13 18194389014073475499 4058900 60 17979364375529280929 57527573 199 16754099558812572430 6058803 2 17540557725312098942 6371380 46 18123196972485548740 6695519 79 17690588672112567499 6697151 62 18336815404446437703 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 756.91 14.15 8.99 1.89 41.58 10.51 0.62 -8.86 0.48 -19.17 -5.56 -0.88 -0.99 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1648.244 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 415.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 84 67 22 83 91 56 68 60 15 65 44 35 46 53 38 59 90 9 77 87 33 82 93 89 70 57 92 30 74 25 27 61 36 26 39 10 11 69 86 8 73 51 21 31 24 66 80 48 40 78 28 23 37 12 16 85 13 88 64 41 17 4 5 75 20 19 71 76 50 45 29 81 72 34 42 52 54 6 3 79 62 47 43 32 49 18 2 55 14 58 7 63 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.27 17 0.27 19 -0.15 2 -0.68 20 0.57 21 0.28 22 0.06 23 0.41 24 -0.15 25 0.26 26 -0.15 29 -0.15 3 -0.57 30 -0.14 31 0.08 32 0.28 33 0.28 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 39 0.28 4 -0.56 5 -0.36 56 0.15 6 -0.66 60 0.15 65 0.15 7 -0.81 70 0.4 71 0.15 72 0.15 73 0.15 74 0.15 8 0.05 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 24 26 29 31 rings 6 30 34 35 36 37 38 rings 6 4 22 27 28 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 39 1 1 0 0 0 0 0 1 1