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1 1 1 12 14 15 30 42 3 1 19 2 20 22 53 1 1 21 2 29 25 56 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 3.6467 -0.5424 -0.4298 -2.6895 4.9732 -6.1948 2.8819 -4.4009 3.1825 -4.5928 1.289 -6.2325 3.0193 -5.25 -7.1903 -6.449 -5.5062 2.0449 -0.868 -2.3391 0.8522 0.0116 -3.2155 1.8843 1.6372 4.052 2.2452 3.7479 1.0151 -5.4897 2.7372 2.1774 2.0395 3.2818 0.1124 2.9903 2.1785 0.235 1.2672 3.6551 4.2332 -6.8128 -5.7905 -4.5263 -7.7909 -7.8909 1.3169 2.5594 -4.9515 -6.0725 -5.8774 -7.1726 -0.7468 -2.5411 -2.5935 1.2105 4.6237 3.5747 1.7825 2.9133 1.4673 4.3383 4.4297 3.0346 2.9583 1.9862 3.9163 -0.691 5.5917 -5.7267 -0.4698 1.361 3.0145 4.4586 4.839 4.8673 -0.6737 -0.158 2.7236 0.3294 1.8303 -1.0082 -1.7234 -1.0566 -4.5904 0.8493 2.4234 0.4689 3.1991 1.4462 -0.1476 -0.7119 0.3238 3.5629 1.2083 1.3576 -0.4663 2.1705 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2012.05.21 042C921200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 134.3074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.317 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17476333467888708441 10169797 241 18342189859942003601 10305334 12 17982710147179536992 11488393 25 18041854938752593107 11578080 2 15544657543279254842 11763715 3 17838909131271244570 12422481 6 17750219456535652187 131258 43 17979091396662903870 13165054 342 17902231444992925352 133893 2 16739501978890997662 14004853 49 17898854818544482832 14028597 1 17846775230302836361 14705955 166 16474551978476504656 14955137 171 18267019453733375614 15001296 14 17417823863556119709 15927050 60 18125424552772501186 17913733 40 18339355374895208497 19319366 153 18336836376238631263 19611394 137 18190171296318705778 21716022 299 17902820490729632542 21796203 349 18197798621412754219 23559900 14 17676764267692560303 376196 1 17486482982600172936 44280117 145 17046562475122329390 44802255 64 16232013835843092054 57527452 28 18113902629281556718 6679774 75 17968090984689850962 9896288 288 16897922264179933608 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 788.71 13.03 5.89 3.48 31.31 4.11 -2.67 -1.17 2.7 -9.99 4.06 -4.39 -0.48 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1689.192 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 433.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 57 54 68 40 19 65 52 55 58 63 47 43 36 29 64 61 45 28 42 62 21 15 25 13 60 50 41 67 49 38 26 32 22 20 12 33 66 44 18 27 56 59 23 39 34 24 51 48 14 11 53 2 31 35 17 37 9 4 30 5 10 46 16 8 7 6 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.18 10 -0.66 11 -0.48 12 0.06 14 0.3 17 0.3 18 0.3 19 0.34 2 -0.56 20 0.06 21 0.57 22 0.57 23 0.57 24 0.12 25 -0.14 26 0.28 29 -0.14 3 -0.57 30 0.66 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 -0.15 4 -0.57 40 0.28 41 0.28 5 -0.68 6 -0.65 65 0.15 66 0.15 67 0.15 68 0.15 69 0.4 7 -0.36 70 0.5 71 0.15 72 0.15 8 -0.57 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 27 28 hydrophobe 3 6 8 30 anion 6 10 12 14 15 16 17 rings 6 24 25 31 32 34 36 rings 6 29 33 35 37 38 39 rings 6 7 9 33 37 40 41 rings 7 2 11 19 21 22 24 25 rings 41 3 2 1 0 0 0 0 1 2