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-2.288 0.2698 0.7099 -0.6067 -1.5857 0.1279 0.6928 0.6791 1.4657 0.082 -2.1353 -1.7224 -2.7641 -2.1367 0.7873 -1.2563 -2.8825 0.2387 -0.4532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396BE2700000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.3535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 17022901268438239453 12559415 90 17275387594510813617 14251920 17 11815896760409009294 14359421 15 17241035515609958074 15061470 23 15410899548377742225 15219723 13 18334574616702286746 15343295 20 17418093231726806880 15538507 75 18408605855217201938 16728433 110 11672060857272493622 20105231 36 15502373435229994944 20501277 279 16877943836621666483 21057603 11 17846777442718091647 21057603 43 18130795495112680118 3430473 40 18408040706726549262 44389302 135 18334858333314029719 54131252 152 17968094249529730715 57303763 39 8070018962331675689 57828716 72 14189575226046032953 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 867.31 85.97 2.05 1.79 2.27 0.47 0.14 7.29 36.76 -3.45 0 1.26 -0.61 -2.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1782.415 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 500.2 Conformer RMSD 7 2012.05.21 2 Diverse Conformer ID List 6 2012.05.21 5 3 87 63 54 80 51 89 77 66 52 16 43 84 83 45 39 53 90 13 17 50 33 59 48 88 95 7 21 12 23 74 24 11 60 55 6 1 30 82 58 29 22 68 62 49 20 46 86 70 18 4 28 67 73 44 26 36 61 93 2 19 25 40 92 99 85 96 10 31 41 32 9 72 47 35 42 37 71 78 56 27 98 79 97 8 81 57 15 94 34 64 65 75 38 14 91 76 69 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.3 10 0.09 11 0.09 16 0.09 17 0.09 18 -0.19 19 -0.19 2 -0.3 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 0.14 29 0.14 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.14 38 0.14 39 0.14 4 0.09 40 -0.29 41 -0.29 42 0.42 43 0.42 5 0.09 6 -0.04 62 0.15 63 0.15 7 -0.04 76 0.15 77 0.15 8 0.09 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.09 96 0.15 97 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 38 hydrophobe 1 39 hydrophobe 3 8 20 21 hydrophobe 3 9 22 23 hydrophobe 7 1 4 6 8 10 12 14 rings 7 2 5 7 9 11 13 15 rings 43 4 0 4 8 8 0 0 1 1