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63 2.5458 1.9475 -3.661 -6.4535 7.058 6.4146 6.1417 5.0809 4.6962 4.2244 3.8724 2.8155 3.7187 3.2474 2.3151 2.9401 2.4689 0.5332 1.4822 -0.1337 -0.1929 -2.2526 0.0195 -1.5267 -1.5857 -4.4081 -5.9036 -6.4727 -6.9771 -7.4954 -6.9658 -7.4934 8.0194 7.2682 7.0868 6.2526 6.1985 6.5337 4.5396 5.2752 4.189 3.3635 2.3471 2.8247 1.9876 1.8848 1.544 0.3607 0.3147 -0.0806 -0.5581 -0.4257 -2.0063 -2.1399 -4.2344 -4.1012 -4.1429 -6.0886 -6.447 -6.9726 -7.8997 -6.9403 -7.892 2.1771 1.1726 1.4667 0.1541 1.0699 2.3577 -0.1291 2.6071 0.1282 1.3734 -1.0903 1.6247 -1.9222 -1.4118 -3.3969 -3.0755 -2.5652 1.247 -4.6297 1.8284 0.739 1.3934 -4.3733 1.9015 0.8121 2.0486 2.0497 0.663 -0.008 -1.2834 -1.088 -1.8408 0.9113 1.1547 3.206 2.2924 -0.3936 -0.9834 3.3906 2.9936 -1.685 -0.7844 0.7529 -3.7132 -2.8049 -5.4091 -5.0404 2.2415 0.2825 -4.0038 -5.299 -3.63 2.3597 0.412 1.4956 3.0896 1.1027 2.621 2.5724 0.4348 -1.8421 -1.4774 -2.8333 -1.6052 0.4389 0.4344 1.104 0.1379 0.6336 0.39 -0.0713 0.0233 -0.1917 -0.0775 -0.5429 1.0315 -1.2824 -0.2691 0.9358 -1.3783 0.4375 -0.3709 -0.6409 1.5148 0.4351 -0.0168 -0.6422 1.5137 -0.6374 -0.3239 -0.1483 -1.2506 -1.0551 1.2553 0.2188 0.6394 -0.936 0.4624 1.7171 1.4537 -0.1763 0.4728 -1.0799 1.9824 -2.1629 1.2759 1.8083 -2.3227 0.2881 -1.3865 -1.509 2.3607 1.0094 -0.1033 -0.6869 -1.5019 2.3589 -1.5689 -0.7957 1.2492 0.5953 -1.1209 -2.2408 -1.8938 2.2677 0.3946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04290E8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.5554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462385 53 18335713749777343747 10763959 59 9367338237068687167 11136131 41 18334006164510994995 11421498 54 17417816068232610960 11719270 70 18410572890525751416 11828532 37 15647631050352622953 12202916 173 17967531290020576112 12522641 33 18408885152518808653 1361 2 18408886221923187858 1361 4 18413107256338392199 13692114 37 18201432611017627134 15183329 4 18186799184676780513 15297060 5 16558742425919098382 15352257 5 18341894096067969723 15419008 42 17826214217277297741 15419008 47 11671789251882833627 16990366 60 17979640035869833494 17138139 8 17629449103936449822 18365409 1 18196092364297426902 19319366 153 18272926103333402454 20567600 247 18343578539180972701 21197605 99 18410294730926585774 21623969 137 18411420600715494229 22224240 67 18341890810381604312 23516275 137 16987462899972655407 25222932 49 18202279208509679789 404807 78 18335707207782860074 4073 2 18410296870432079633 4340502 62 18343302570046815900 437795 51 17632006546286365016 4874694 18 18336536145809807277 50009960 94 17752466690652156586 58902169 19 11602822436686106201 6004065 56 18334857255430556972 6057620 51 18343585178795231201 6086070 43 8286191786270954237 99344 41 18410291389789896901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.73 20.91 4.67 1.26 32.92 6.08 0.03 -3.45 0.03 -3.85 -0.56 0.6 0.09 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.676 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 45 103 109 120 63 93 54 51 64 133 69 128 42 75 96 83 34 81 130 50 72 30 25 56 79 89 21 47 12 100 82 33 17 87 62 38 77 68 122 46 113 126 80 55 117 78 131 39 127 61 58 135 104 121 101 2 134 111 102 36 66 92 97 20 26 132 98 106 94 31 8 110 119 108 10 129 60 118 115 44 3 95 14 19 74 5 57 35 76 90 99 85 59 52 28 6 48 84 114 112 32 70 91 18 86 27 124 22 88 13 7 73 71 49 24 116 123 29 107 15 125 4 11 43 16 37 105 40 53 67 65 23 9 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 -0.12 11 0.03 12 0.62 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.12 19 0.14 2 -0.55 20 -0.15 21 -0.15 22 0.1 24 -0.15 25 -0.15 26 0.37 27 0.14 28 0.17 29 -0.15 3 -0.87 30 -0.15 31 0.16 32 -0.15 4 -0.62 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 48 0.15 49 0.15 53 0.15 54 0.15 57 0.4 60 0.15 61 0.15 62 0.15 63 0.15 7 0.14 8 0.14 9 -0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 23 hydrophobe 1 3 cation 1 3 donor 1 4 acceptor 6 11 13 14 15 16 17 rings 6 18 20 21 22 24 25 rings 6 4 28 29 30 31 32 rings 6 5 6 7 8 9 10 rings 32 0 0 0 0 0 0 0 1 4