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7.3006 2.3015 1.8538 6.9843 4.9199 0.4855 -0.4441 1.3642 -0.0029 -1.867 5.0783 -4.1281 -6.2204 -4.8292 -4.8184 6.1287 6.5375 -6.9107 -6.2096 -6.946 -7.91 -8.39 -7.7747 6.4958 7.188 5.7877 7.9718 7.3204 0.1475 1.6978 -0.6743 4.5106 -2.2821 -4.3524 6.537 -7.9948 7.2953 -6.7602 -8.2594 -4.6565 -3.1261 -9.1478 -7.9461 2.5045 -2.088 2.2548 0.8804 -1.4113 1.1922 -1.3176 -3.644 -0.7503 -0.7298 -0.3986 0.8846 -1.9959 -1.1245 0.1938 -2.678 2.0003 0.4541 -0.563 -2.1337 -1.8625 -0.2642 2.9011 -1.316 -0.1277 -0.1525 -2.4546 3.7646 3.3299 -1.2664 -2.4298 1.0749 1.2706 2.6121 3.3905 -0.101 0.1377 -0.7319 -2.3275 -3.6545 1.4764 -3.1561 -2.6901 2.9351 -2.1876 0.7514 4.5992 -1.2654 3.6594 -3.3098 0.495 -4.4551 -3.7176 2.9873 4.437 0.6288 0.5905 -0.5243 -0.4877 -0.1541 0.2471 0.1838 1.0331 0.0525 -1.3575 0.0514 0.2492 -1.3555 -0.1599 0.0432 -0.2623 0.4745 0.0307 -0.1785 -0.3679 -0.3788 -0.1854 1.5021 0.2912 0.0718 -0.0264 0.7066 1.1092 -0.1301 0.4873 0.8046 -0.2569 -1.2213 -1.2333 -0.2777 0.7287 -1.4956 -2.1579 -2.1319 0.0368 0.1943 -0.5345 -0.5853 2.4212 0.4684 -0.3757 1.6606 0.5724 -0.8257 1.1275 -1.8916 1.3299 0.9562 -1.9088 -0.0686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04313F4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.3225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.103 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18270116967394844470 10554248 39 17632861914645571452 10677351 14 18341054098706249799 10835480 77 18410851084211063169 11007060 377 18334017212015232051 11408170 132 18335146384407897644 12013929 2 18262520273796177438 125118 31 18409165523726094240 12758862 11 18409447012594808201 13383665 225 17968391121257628548 13811026 1 18408601479146563769 14400156 413 18201432623581406400 14512766 119 18334572439612563397 14856354 85 15285650898098869707 15064981 113 16773520988549552413 15131766 46 17913758686080611348 15145343 4 18411409588256538005 15347591 1 18339921618809457774 15400415 2 18408887343564410099 15461852 350 18131064936397336895 1577012 14 17846215626065335558 15781502 237 18410860949303068848 16758388 162 18189608354611814107 16994733 274 18187922923825365513 21130935 74 18333449863229848611 21792934 111 18342728599455083720 21814621 53 18335143128252721915 23191077 185 18340757243520905523 24771293 8 17750513056448367268 249057 25 17203337680264827562 4073 2 18260551156040010091 4144715 1 18116440417323231251 4169191 19 18343867723619328865 44317340 157 18342736347507565868 444735 82 18335423512424283604 4625314 4 18411983537847505647 6698420 124 18409451346195762793 9831232 110 18201165364903961710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 686.6 28.51 4.37 1.04 18.26 2.22 0.06 12.27 3.77 -1.41 -0.92 -0.1 0.18 4.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1540.009 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 54 58 45 61 31 3 49 30 8 40 53 19 27 13 41 56 46 51 34 59 26 7 55 16 15 36 2 44 57 39 25 42 35 52 32 11 37 22 24 20 5 50 18 60 17 28 21 47 38 12 23 29 14 43 10 4 48 6 9 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.08 10 0.14 11 0.17 12 0.36 13 -0.29 14 0.31 15 0.31 16 -0.07 17 0.09 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 0.12 25 0.05 26 -0.15 27 0.1 28 -0.15 29 -0.01 3 -0.28 30 -0.15 31 -0.15 32 -0.01 33 -0.15 34 -0.15 35 -0.11 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.4 53 0.4 54 0.15 55 0.15 6 -0.62 7 -0.55 8 -0.9 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 5 1 32 33 34 35 rings 5 2 9 10 13 16 rings 5 3 17 23 28 29 rings 6 14 15 18 19 20 21 rings 6 24 25 26 27 30 31 rings 6 5 6 11 12 14 15 rings 35 1 0 1 0 0 0 0 1 2