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-6.7564 -5.3012 -7.0757 -5.0104 -1.0212 -2.9728 0.1627 -1.5521 1.4447 1.232 -1.0411 3.2019 3.071 4.1397 0.4441 5.4126 3.9116 1.0709 6.4574 4.9564 6.2292 -7.6169 -6.6037 -7.5515 -7.2142 -6.0826 -6.0152 -4.6249 -4.6997 -7.8129 -4.0698 -0.0352 -1.6854 -1.0021 4.0638 2.4307 -0.2917 -0.077 5.6221 2.9284 1.5887 1.8022 0.3033 7.4481 4.7792 7.0426 -0.6013 -2.926 1.6524 0.9037 -0.0961 -0.3607 -3.5041 -5.3568 0.6449 1.7737 2.3377 1.3164 3.3439 3.0598 1.5976 -1.2798 0.1286 -2.1324 -0.9039 -1.6338 -4.0261 -1.2802 0.0948 1.4543 2.3999 -6.3907 2.03 3.6931 -7.7556 2.9535 4.6166 4.2468 2.3559 3.804 1.7971 0.5248 0.8303 3.9361 2.8574 4.0385 3.5811 0.9282 -0.8781 -0.8885 -2.3688 -0.539 -5.6702 -6.2006 -6.3713 1.0344 4.0024 -7.8059 -7.9776 -8.5354 2.6668 5.6235 4.966 -1.074 -0.3435 1.5353 -0.4111 1.3577 -0.0537 -0.1152 -0.4353 0.1326 0.1535 -0.593 -1.4875 -1.4986 0.269 0.3098 0.1953 0.0981 -0.0103 1.4114 -0.1102 -0.2931 2.7471 -0.157 -0.0225 -0.0598 -0.4106 0.3745 -0.5298 -0.6212 0.3388 -0.5656 -0.1312 0.9117 0.9208 -2.069 -0.8829 -2.201 -2.0822 -2.2093 -0.9009 -0.3517 -1.4261 2.9035 3.5409 2.8557 -0.3165 -0.5672 -1.2 0.5531 0.7577 -0.8766 -1.585 0.1633 -0.604 0.6795 -0.9321 -0.1587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4ABF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17402614047999108527 10673678 19 18411703183799067961 10675989 125 18339084770085604656 10937287 8 18339642342654990542 11059845 2 18052509318712539456 11386260 185 17689417305914174053 11720765 8 17833830473697480534 11763715 3 16821100481530108108 12107183 9 18335971078706398200 12293681 160 17917998312342727408 12788726 201 17759227892900068562 13248334 5 18267021644177369550 13590594 115 17402059889900998225 14347332 77 17330836233200496270 14415360 78 18409729560823070566 14790565 3 18337954605429425668 15131766 46 18202009803072514625 15198563 99 17476359873353120494 15324884 4 18045817625714360034 15400415 2 18411135882939144740 15420108 30 18336536222760437754 15439362 3 18339079293822310773 15980000 95 17691974756885463998 16087824 20 17835241521670765095 16120349 189 18335701705935119444 16988056 13 18047751494900211548 17899979 129 18339930320307697929 19319366 153 18272083881447219101 20238998 120 17689151215172661166 20715895 44 18410855490916431496 21033648 144 18113606911597388933 21033648 29 17677063360736454473 21133410 32 14691159387196865380 22311459 1 18195247720002624526 23522609 53 17702954613809274345 23559900 14 18049721820396874131 2748736 6 18411131463433679889 2838139 119 18334569110543455845 3627633 1 16898210838214818734 376196 1 18333169466205045971 504843 32 18267868470120489190 5219985 13 18337674216931364716 563151 97 18339352071923180103 6058803 2 17915459394703418353 6327066 14 18336261352979646620 6376802 90 18124886904914143100 6677587 24 17829005950419829031 6695519 79 18125189188623093587 6697151 62 17685485456586138947 6700243 42 17116396246757016220 77188 2 17690844454220508934 9981440 41 18336833103341416257 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.51 15.28 9.8 1.29 11.52 21.27 0.69 -33.16 -2.2 -9.3 -3.29 1.64 0.03 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1320.982 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.7 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 49 32 20 50 17 44 51 31 7 38 29 18 16 34 46 27 5 10 48 22 37 19 15 14 43 6 42 13 28 26 24 36 23 30 21 3 11 47 2 39 4 35 9 25 41 45 40 33 8 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.08 10 -0.23 11 0.06 15 0.57 16 0.04 17 0.44 18 0.23 19 0.05 2 -0.08 20 -0.04 21 0.46 22 0.18 23 -0.3 24 0.17 25 0.05 26 0.37 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.49 42 0.37 46 0.15 47 0.4 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 6 0.65 7 -0.57 8 -0.85 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 donor 1 8 donor 3 7 8 21 cation 4 11 12 13 14 hydrophobe 5 1 5 16 17 19 rings 5 2 7 18 20 21 rings 5 6 9 10 23 24 rings 6 25 27 28 30 31 32 rings 32 0 0 0 0 0 0 0 1 6