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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 -4.9384 -2.5237 -6.1245 -7.1329 4.6784 5.2085 10.9003 -5.1622 -4.8227 -3.8909 -3.7261 -2.8243 -1.4673 -7.4024 -5.9275 -8.0163 -0.1082 -8.0449 -9.2911 0.7822 0.2603 -9.3411 -9.9573 2.0411 1.5194 2.4097 3.7154 3.9767 5.9167 2.9788 6.1851 6.953 7.4798 2.236 2.7581 8.2451 8.5096 1.2724 1.7945 1.0516 9.8287 -5.5879 -5.7201 -4.4876 -4.1244 -3.4719 -3.4845 -4.1059 -3.1662 -1.9282 -1.6774 -1.4139 -7.3295 -7.5891 -9.7628 0.5084 -0.4127 -9.8848 -10.9657 2.7238 1.7926 6.7591 7.6857 2.3961 3.3288 9.0287 0.6938 1.6223 0.3011 0.3535 -2.0875 -0.0627 1.1451 -1.4189 1.2984 0.9234 -0.8365 -2.1384 -0.0265 -2.9131 -0.8707 -2.8577 0.2937 0.4596 1.0355 -2.25 0.0237 1.5413 -2.1198 -1.817 0.5269 1.2773 -1.5565 -1.2535 -1.1233 -0.5391 0.8003 -0.9409 1.784 0.4351 -1.8062 0.895 2.4105 2.108 -1.3358 0.0207 3.3607 3.0583 3.6847 0.5187 -1.1007 -2.7639 -1.9435 0.8517 0.3579 -3.801 -3.2649 -1.1213 -0.2482 -2.9856 -3.8698 1.6354 -0.55 2.1174 -2.4533 -1.9196 0.338 1.6547 -1.4625 -0.9235 -2.8729 1.961 2.1696 1.6292 -2.0408 3.8481 3.3105 4.4243 2.5738 -0.3746 0.5552 2.1862 0.1532 -0.0805 1.2374 -0.1888 0.5373 -0.442 -0.1957 -1.1417 -1.0307 0.1047 1.8622 1.1121 -0.8065 -1.0857 0.9844 -1.8722 0.4674 -1.2388 -0.2153 -1.6643 0.6753 -0.3905 -0.1753 -0.2906 0.3674 -0.6407 0.2491 0.7104 0.4784 0.3601 -1.9794 0.9378 0.8212 0.0223 -2.3172 -1.3162 1.0508 -1.1635 0.6207 1.5633 -1.0568 0.4959 0.4014 -1.164 -2.155 -1.2493 -2.1009 -0.606 3.0501 -1.883 1.7715 -2.8696 1.3145 -2.161 -0.3647 -2.5055 1.6748 0.8053 0.3864 1.4084 -2.7717 1.2037 0.8015 -3.3594 -1.5792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0142026100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 129.2227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.119 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18187361009760356714 11050421 43 17895752881922060933 11146851 88 18413107256274698881 11456790 92 18114186362540711907 11828532 37 16988558074284191979 13008946 267 18120938563002493012 13150687 139 10952050083334428380 13560911 23 18263919007010605891 14117953 113 18341620299691022701 14395042 24 18335135411209950612 14400156 260 18335432300787097628 14705955 166 17023460851374892501 15274700 256 12035447260499180964 15669420 48 12895072925272432015 15840311 113 18130791114519967830 16087824 20 18411134723445161212 19302320 297 18408612474020196533 20105231 36 12179845000248843203 21133410 90 17703784872618485265 21591340 7 18272645762518260231 24771293 8 18131636647772765985 24893992 56 18186523228865212547 249057 3 18408323293851129287 3178227 256 17821450157853203994 4144715 1 18118978120014627066 6371009 1 18271815605701561545 6673363 416 16702300157879204179 99344 41 18344145895444610983 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 808.01 33.25 3.41 1.73 12.79 1.27 0.02 8.98 -15.17 -0.9 1.46 1.34 0.55 -1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1814.898 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 62 70 44 19 49 67 83 55 22 92 38 91 80 66 90 45 32 57 36 84 61 78 18 69 37 76 34 39 75 24 94 48 79 73 77 43 88 23 89 93 30 68 53 5 96 95 46 13 50 25 72 14 74 29 59 15 98 33 9 6 60 16 54 85 56 31 4 71 8 86 81 63 27 47 51 41 3 97 2 20 87 40 11 10 82 58 12 52 65 42 35 99 64 17 21 26 28 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 -0.57 11 0.27 12 0.27 13 0.41 14 0.12 15 0.69 16 0.12 17 -0.14 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.31 28 0.31 29 0.31 3 -0.48 31 0.31 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.07 38 -0.15 39 -0.15 4 -0.55 40 -0.15 41 0.48 5 -0.62 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 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 7 -0.56 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 4 14 15 16 rings 6 14 16 18 19 22 23 rings 6 17 20 21 24 25 26 rings 6 2 8 9 10 11 12 rings 6 29 31 32 33 36 37 rings 6 30 34 35 38 39 40 rings 6 5 6 27 28 29 31 rings 41 0 0 0 0 0 0 0 1 2