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4.9867 -3.3659 -5.8305 0.0525 -1.2613 2.6869 -3.6647 -2.5958 -1.8608 -3.3576 -2.4988 -1.2175 0.9843 0.6584 1.7418 2.0619 -2.3461 -3.5849 3.9087 -2.2748 -4.7372 -3.4423 -4.6747 5.0458 3.9909 6.2652 5.2102 6.3475 5.898 -2.0615 -6.339 5.2744 -2.6574 -3.9284 -3.7942 -1.3015 -1.4264 1.0501 0.444 1.4488 -0.1023 1.6063 2.7784 2.2425 1.279 -1.2941 -5.7113 3.1349 7.1822 5.2753 7.2981 6.1192 6.8266 -2.1906 -1.5361 -1.4798 -7.257 -5.6176 -6.5757 5.0238 4.3401 5.9548 1.4457 3.5478 2.2751 -0.1957 -2.1219 0.7612 -1.9601 -4.1227 -4.8336 -4.7334 -2.6376 -0.7796 -0.4224 0.0334 1.1096 0.667 0.035 -0.6213 0.15 1.4353 0.1607 2.1921 1.5539 0.4996 -0.8207 -0.1215 -1.442 -1.0924 1.3084 4.1202 2.7047 1.9052 -4.6537 -5.6325 -4.0879 -4.2546 -5.7999 -0.9158 -0.413 -1.4102 0.37 1.6332 0.4348 1.2429 2.0748 1.8929 -0.322 -1.1224 0.14 -2.1965 -1.5713 0.2562 1.8388 5.2052 3.8022 3.9307 3.272 3.3544 1.8426 2.9588 1.3912 1.8318 1.0349 -0.3957 -0.2293 -0.2473 -0.0706 -0.4139 -0.0054 0.1113 1.2096 1.2507 0.0045 -0.1653 0.8722 -1.5687 -1.4753 0.9083 -0.1859 -0.1009 -0.6726 -0.2854 -0.1185 -0.3007 -0.2172 0.0554 -1.6708 -0.2146 -1.9409 -1.2128 2.1232 -0.4771 1.0321 3.3667 -0.8356 1.0516 2.0034 1.9347 0.9828 -1.9458 1.8268 0.7608 -2.2837 1.1586 1.7027 -2.4415 -1.2321 -0.3409 -0.0545 -2.2624 0.3049 -2.7195 -1.4285 2.3422 1.8853 -0.5499 -1.3843 0.4316 0.8563 1.5377 1.6638 3.2047 3.6155 4.2199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 035F8B8A00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.7518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18336543915162754099 10290309 65 18046060459381784333 10319926 262 18339913897048557946 10411042 1 17904769122220063491 10835480 77 17989200460939013696 11796584 16 18410863149027587390 12128747 34 18272937072996147366 12616971 3 16515393084782311642 12788726 201 17755033217068755726 13540713 4 18130513028377558598 13583140 156 17774722073572181574 13782708 43 17774725367258794767 13911987 19 18188196599885012021 14790565 3 18047195141800414927 150020 26 17556281097296511736 15042514 8 18263093274363350807 15131766 46 14853039324011879254 15183329 4 18268154167223715990 15230672 131 18189905210663632998 15361156 5 18273501190996180588 15927050 60 18410014291491245791 17349148 13 13830129494869620046 17492 89 18046919443823925006 19301679 30 18047487895715471995 19958102 18 18336544902377569206 21033648 29 18338511937465416353 21065201 7 18410855490847288026 22122407 14 16559038194256715720 23559900 14 18343024389531281604 3380486 145 17416682655757781023 3383291 50 18335986450120310155 3610482 184 17605299400453196550 4015057 19 17275095124660665456 4073 2 18411141359760269342 4144715 1 18340209720989064040 4408954 64 16304346359269809403 508706 21 18411419535542954286 59755656 520 18336265648394621215 6009941 240 18342460340029399870 6695519 79 17273419602717482370 6697151 62 17416115089595537110 6698420 124 18130799902059459249 6700243 42 17622492532042565583 79837 15 18335714814438888195 9658208 31 18411140208054678914 9981440 41 18189342269315054729 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.01 15.67 5.13 1.8 13.98 4.73 -1.15 -6.39 -2.44 -10.29 -1.88 4.06 -0.44 3.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.038 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 5 32 11 22 26 34 30 27 33 31 13 15 16 29 35 20 21 8 25 9 24 28 7 19 17 10 3 18 6 14 12 23 1 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.36 10 -0.2 11 0.59 12 0.41 13 0.37 14 0.37 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.84 7 -0.62 8 -0.07 9 -0.2 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 3 4 5 12 cation 3 5 7 11 cation 6 17 18 20 21 22 23 rings 6 19 24 25 26 27 28 rings 6 4 6 13 14 15 16 rings 6 5 7 11 12 17 18 rings 32 0 0 0 0 0 0 0 1 1