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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 0.7046 -0.7046 1.3925 -1.3923 1.3922 -1.3925 0.7061 -0.7056 0.7056 -0.706 2.8532 -2.853 2.853 -2.8532 1.3933 -1.3925 1.3924 -1.3932 0.6961 -0.6951 0.6951 -0.6961 3.5324 -3.5336 3.534 -3.5322 3.5327 -3.5333 3.5331 -3.5329 4.9248 -4.926 4.9264 -4.9247 4.9251 -4.9257 4.9255 -4.9254 5.6217 -5.6215 5.6215 -5.6218 2.4765 -2.4756 2.4756 -2.4764 1.2391 -1.2379 1.2379 -1.2391 3.0011 -3.0036 3.004 -3.0011 3.0019 -3.0029 3.0027 -3.0022 5.4656 -5.468 5.4687 -5.4657 5.4665 -5.4674 5.4672 -5.4669 6.7052 -6.705 6.705 -6.7053 0.0002 0 -1.2252 -1.2255 1.2257 1.2254 -2.4509 -2.451 2.4512 2.4511 -1.3122 -1.3126 1.3126 1.3123 -3.6761 -3.6764 3.6767 3.6763 -4.8844 -4.8846 4.8848 4.8847 -1.3525 -1.3533 -1.3523 -1.3521 1.3534 1.3526 1.3521 1.3521 -1.4352 -1.4361 -1.4348 -1.4348 1.4359 1.4351 1.4345 1.4344 -1.4763 -1.4767 1.4764 1.4759 -3.756 -3.7564 3.7567 3.7561 -5.8251 -5.8254 5.8256 5.8254 -1.3463 -1.3474 -1.346 -1.3453 1.3475 1.3466 1.3455 1.3456 -1.484 -1.4852 -1.4833 -1.4829 1.4849 1.484 1.4828 1.4827 -1.5526 -1.553 1.5525 1.552 0.0004 0.0004 0.0008 0.0005 0.0002 0.0003 0.0009 0.0007 -0.0002 0 0.0001 -0.0007 0.0001 0.0008 0.0013 0.0006 -0.0005 0.0001 0.0013 0.0011 -0.0006 -0.0001 -1.2083 1.2069 1.2077 -1.2091 1.2082 -1.2072 -1.208 1.2089 -1.2093 1.2061 1.2066 -1.2098 1.2083 -1.207 -1.2076 1.209 -0.002 -0.0022 0.0006 0.0009 0.0015 0.0003 -0.0007 0.0004 0.0016 0.0011 -0.0008 0 -2.1576 2.1568 2.1576 -2.1584 2.1576 -2.1568 -2.1576 2.1583 -2.1503 2.1463 2.1468 -2.1507 2.1489 -2.1475 -2.148 2.1495 -0.0027 -0.0029 0.0008 0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010A6B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 270.2711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17979665366969169313 10439779 11 18268981158808065552 10675989 125 18192987132400761893 1100329 8 18410575084663078927 11513181 2 18202287978474838934 12788726 201 18409175394167030388 13140716 1 18410855412883521801 13811026 1 18410562990035192871 13911987 19 18335140860473254597 140371 6 18125442161652786804 14068700 675 18059001896045146477 14394314 77 18411422816782371960 14725015 67 18340761538730236066 14790565 3 18410580582221347713 15001296 14 18334016081869477556 15320467 1 18410575119043942282 15927050 60 17691693706677492205 16112460 7 18270975608449779811 19311894 1 18412823603249344799 19591789 44 18410578383198209090 20028762 73 18272646835764452599 20764821 26 18409736148701157766 20775438 99 17120253320578378503 21033648 29 18129932481283529073 21796203 349 17975734754496257977 23559900 14 18410286973977824272 24771293 8 18129372873179063120 24771750 20 17468489551809774852 350125 39 18410014295821954028 392239 28 18339082583798927778 463206 1 18408605889407810420 469060 322 18267600021594737833 508706 21 18113614595388774605 6004065 56 18268419299997876671 9961470 85 17257637934076292648 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 864.34 11.89 6 1.17 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 2054.558 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 40 -0.15 41 -0.15 42 -0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 6 1 2 3 4 7 8 rings 6 1 2 5 6 9 10 rings 6 11 23 25 31 33 39 rings 6 12 24 26 32 34 40 rings 6 13 27 29 35 37 41 rings 6 14 28 30 36 38 42 rings 6 7 8 15 16 19 20 rings 6 9 10 17 18 21 22 rings 42 0 0 0 0 0 0 0 1 1