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2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 11 12 15 44 1 1 11 1 14 10 45 2 1 13 7 25 24 48 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 78 79 80 81 82 -0.7105 -1.7216 -0.175 3.9366 3.4614 8.7781 -0.5976 -3.595 1.9149 0.555 -0.1183 -0.4447 0.5801 0.8848 1.1635 -2.9556 -1.739 -3.7492 -4.874 -1.7703 -3.4181 -4.7467 -2.4793 0.2625 1.0858 -3.1935 -5.9893 -4.0582 -5.6794 -2.1838 1.6812 3.1327 -6.9299 -6.7753 -3.7585 -2.8194 5.157 6.2806 5.2504 7.4974 6.4672 7.5907 8.8025 1.3589 -0.8995 -1.3966 -0.1133 1.3601 0.3921 1.3449 1.802 1.76 0.3679 -2.4841 -1.3722 1.168 -0.5049 0.4848 1.1437 2.0966 -2.7171 -2.5212 -4.0839 -6.1238 -4.7883 -5.5659 -1.4544 2.5997 1.3365 0.9321 -7.7901 -7.5172 -4.2542 -2.5815 -0.346 6.2137 4.3778 8.3691 6.4689 8.5813 8.1465 9.8237 -1.1312 0.8655 4.2148 -1.6572 -0.2539 1.0035 1.6237 1.9485 -1.8988 0.7419 -0.6222 1.7515 1.948 -1.6494 1.3738 0.9508 1.1389 -0.1831 0.1375 -2.0563 -1.4502 1.4788 -2.3386 3.0562 0.6973 3.3431 -0.5854 -1.777 2.1382 -3.5294 -2.9818 -1.1814 0.0597 1.4014 -2.9692 -3.8424 -0.9866 -1.439 0.1343 -0.7703 0.8031 0.3508 2.1422 0.5913 -0.4539 1.6349 2.7825 2.3193 -2.5948 -1.303 0.7151 2.2528 1.7139 -1.6542 -2.9851 3.324 2.789 0.4028 -0.1605 0.8787 3.5559 3.558 3.9666 -1.6325 -1.1025 3.1819 -4.2277 -3.546 -2.5423 -3.6827 -0.4938 1.8837 -3.2137 -4.7695 4.9033 -2.312 0.4906 -1.1273 1.6665 1.8683 2.9383 2.5369 0.6163 -2.4625 -1.6911 0.2666 2.0454 -0.2616 -0.5893 0.2095 1.3894 1.5002 1.8188 0.8743 -1.3906 2.3495 2.7602 -0.4917 -1.2601 -0.3826 0.4368 0.8521 -1.0138 0.7953 -0.4502 -2.3921 -2.098 0.2275 0.9095 -2.2193 1.6035 -1.1342 0.4247 1.3065 1.7202 2.0608 -2.8761 -2.3363 0.1335 0.8253 -0.6914 0.6926 -0.8241 -0.1322 -1.1211 0.778 2.5718 1.392 1.0502 -0.7144 2.5995 3.2789 3.3457 2.4907 3.4339 1.581 1.2737 -2.9481 -3.1226 -2.9622 -1.4214 -2.4816 1.1868 -0.6026 0.1057 0.6531 -2.6615 1.8768 -0.73 0.2394 -0.5155 0.8019 2.0873 2.6921 -3.8109 -2.8497 -2.3561 1.4687 -1.2318 1.2341 -1.4806 -2.1583 -0.7529 -1.1057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396774C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 146.9704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17703792480118214147 10290309 65 17915180109495683031 11578080 2 15479601605301149307 11621639 254 18041000687291138716 131258 43 17839449330403058775 13690498 29 18059285594998142271 14394314 77 18113903719096468333 14840074 17 18261392217635851759 14856354 85 17988639718228952365 14955137 171 17967823764234932281 15274700 242 17676757678796342042 15276724 80 18188206503377598940 15297060 5 18060421309237435594 15444296 121 17489594462982975521 15444296 7 18336839653314306933 17809404 112 15984558770654488055 19319366 153 18261952921438305955 21304303 64 18113340825245860842 3383291 50 16515693251615340528 44280117 145 17986388000716627518 50677037 204 18263070167296620380 5265222 85 18272653445660429482 563151 248 18412552028482500153 6009941 240 17060620001464145106 6371009 1 7997963591962980050 6523845 18 16153706578456564552 6691757 9 17918278658502180663 6703917 75 17775013349780579475 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 834.76 18.89 4.04 2.66 36.69 0.91 0.49 -4.8 -2.61 -3.74 2.36 -1.48 0 -4.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1804.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 41 15 14 29 33 26 35 17 30 23 6 7 21 36 2 4 40 31 38 25 32 27 10 8 5 37 19 3 18 20 42 13 39 24 12 9 22 11 16 28 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 -0.24 17 0.71 18 -0.05 2 -0.57 20 0.42 21 0.05 22 -0.15 23 -0.14 24 0.28 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.3 32 0.78 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 42 0.08 43 0.28 5 -0.57 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 0.05 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 cation 5 8 16 18 19 22 rings 6 19 22 27 29 33 34 rings 6 21 23 28 30 35 36 rings 6 37 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1