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17 19 43 1 1 25 3 27 23 60 2 1 26 4 27 24 61 2 1 13 8 16 18 54 20 2 1 19 12 55 21 57 1 2 1 20 18 56 22 23 24 1 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 5.381 6.6832 -7.3134 -5.1226 5.115 0.6628 1.393 -0.6881 0.3046 -1.0506 1.3029 2.6599 -1.6282 0.5222 0.3654 -1.0469 3.2193 -2.8541 3.7011 -3.7254 4.2066 -4.9535 -5.8215 -5.5308 -6.384 -6.1658 -7.0889 5.1087 -5.5516 3.8714 6.146 3.659 5.9334 4.6899 1.65 -0.5054 0.374 0.3916 -1.5416 -1.7212 1.5403 2.2355 2.4314 0.2056 1.4655 -0.2156 0.8079 0.2952 -0.9847 -1.6329 3.3998 4.1723 2.5409 -3.1513 4.0359 -3.4099 3.9068 -6.6488 -5.278 -5.5748 -6.745 -7.4282 -7.9923 5.105 -6.0033 -5.1738 3.0598 7.1238 -7.6614 -4.5745 2.6911 6.7364 4.5247 0.0011 0.3311 -3.3273 -0.8853 0.0282 1.5584 2.8788 2.1349 3.7394 3.153 0.7621 2.7547 1.04 0.6458 -0.344 0.1627 4.1362 0.8376 1.948 -0.2216 0.7984 -0.4249 -1.5698 0.4104 -2.3752 -0.334 -1.457 -1.7152 1.7514 -2.262 -2.4294 -3.6019 -3.7692 -4.3554 3.3852 2.7281 3.7109 4.7869 2.6859 3.9309 1.4356 0.2886 2.2657 1.1991 0.1494 -0.1483 -0.7977 -1.1452 0.7718 -0.7128 4.7356 4.046 4.6974 1.4811 2.3606 -0.9062 0.3777 -1.1723 -2.2493 -2.9278 0.3399 -2.0601 -1.0342 0.9693 2.3399 2.306 -1.6957 -2.0004 -3.8285 -0.1479 -4.0586 -4.3568 -5.3988 0.3253 -0.2487 0.4084 -2.3921 1.8605 0.2588 -0.0873 0.7502 -0.7694 -0.3327 1.4141 -0.9214 1.1762 -0.9866 1.9312 2.2662 -1.27 0.6741 -0.1823 1.1186 -0.6448 0.616 1.0749 -0.4351 -0.0988 -1.5871 -1.1035 -0.0914 -0.3657 0.1545 -0.6429 -0.1702 -0.9676 -0.7313 0.8569 1.6622 -1.8629 -0.4598 -1.1936 0.0473 2.2477 1.1194 -1.877 -1.8765 -1.2307 -0.8346 2.8263 1.1855 3.1786 2.5415 -0.3703 -1.8044 -1.9202 -0.1409 0.7665 1.8941 -1.5975 1.6792 1.7439 -0.5915 -2.2294 -1.955 -0.6445 2.2637 -1.1587 0.487 0.5934 -0.8321 -0.3488 -2.7116 0.0149 -1.4032 -0.9836 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009852E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8973 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18342740672048775299 10693767 8 18410289246237264931 11331351 85 18340213973112961481 11410812 94 16443619096425651348 11497681 19 18272938177061347870 117089 54 18338802325253724707 11828422 8 12541849399449475366 12202916 173 18113896096610043512 12422481 6 17346034463659315324 12623949 98 17988651740396698046 12645989 146 17979927003972429006 1361 2 18410015429630536682 13782708 43 17917146096483961194 13989917 61 18338240469778375146 15183329 4 17458056071457207345 15361156 5 17972342637145633308 15475509 35 17917427661633756778 15950262 2 12252774516304978770 16989378 47 18411976945152152295 17492 89 18267306426890132566 19301676 85 17400078574248195775 19315092 285 17917997153149599480 20567600 247 18272367590007097707 20775438 99 18265327490164377074 21133410 171 17245235558906029538 21344244 246 18336834202779508915 21458453 9 11527935777723347533 23559900 14 18259990400693824056 23569914 152 17976794542752040181 24771750 20 17682132306355330604 2838139 119 13984665853916283343 4280585 95 18265332803012210459 439807 62 18343022229447879895 46194498 28 18113891697793632716 50009960 94 17971740083489277978 513532 50 18261099829342863280 57816373 69 17774164483806699590 6004065 56 18409448129033474064 613672 6 18259991457434497032 6669772 16 17770491246664393473 7808743 9 9406194428534071192 9555976 147 17273992241478268497 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.96 19.42 5.25 1.63 16.21 1.02 0.28 20.42 -5.24 -6.35 -2.11 1.04 0.01 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1429.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 8 9 7 3 13 12 4 6 10 5 11 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.27 12 0.14 13 -0.28 16 0.14 18 -0.15 19 -0.29 2 -0.65 20 -0.15 21 -0.17 22 -0.14 23 0.14 24 -0.14 25 0.28 26 0.42 28 -0.01 29 -0.3 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.68 5 -0.99 54 0.15 55 0.15 56 0.15 57 0.15 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.4 70 0.4 71 0.15 72 0.15 73 0.15 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 6 7 8 9 10 rings 6 22 23 24 25 26 27 rings 6 28 30 31 32 33 34 rings 6 6 8 11 13 15 16 rings 34 6 6 0 3 3 0 0 1 1