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2.1246 4.5409 1.0759 -0.8872 -0.8699 -3.7407 1.1312 1.0885 2.2634 2.2226 0.43 1.1615 0.4461 2.5373 -1.4649 1.1443 3.21 2.5124 -2.9242 5.0033 4.3107 -5.0032 6.1618 4.7763 -6.0063 6.6277 5.9348 -5.597 -6.5471 -7.3659 4.036 -7.9067 -8.316 -6.11 0.1729 1.2892 1.2207 0.1267 2.235 3.2434 3.2021 2.1646 3.0881 0.6214 3.0246 -3.117 -3.1971 3.4174 -5.3927 6.7049 7.5293 6.3074 -4.5414 -7.6997 3.1967 3.65 4.6849 -8.6571 -9.3745 -6.8728 -5.1973 -5.9172 3.4717 -1.9671 0.9972 -0.2615 -2.43 -0.7575 2.1285 1.361 3.0693 2.3438 -0.1721 -1.163 -2.3081 -1.0465 -1.4004 -3.3216 -2.0747 -3.2134 -1.5431 -0.7655 -0.1353 -0.919 -0.1862 1.0742 -0.2254 1.0232 1.6535 0.635 1.2914 -0.4296 1.7473 1.0872 0.2265 2.2104 2.661 1.7858 0.4721 1.8218 3.9697 2.5978 1.8678 2.7064 -0.1692 -4.2231 -4.024 -1.2166 -2.605 -0.5839 -1.586 -0.6725 1.4744 2.5964 0.8038 -1.0972 2.3211 1.0129 2.4296 1.5907 0.067 2.967 2.7467 1.6424 -2.6056 0.4558 -1.7833 -1.6321 -0.5814 -0.5547 -0.8473 -3.2044 -1.2431 -3.4746 -1.3684 -0.7198 -0.3337 -0.4559 -1.2172 0.3182 0.1968 0.5843 -1.4882 0.967 2.0008 -0.7415 0.449 2.5167 0.0843 0.9652 1.9988 1.103 1.8855 -0.152 3.6224 1.6493 0.6306 2.9755 -0.8843 0.182 -3.8319 -3.4607 -0.6213 -1.0997 -3.3444 -4.5057 -0.7858 0.632 1.0956 -2.5186 -1.4268 2.429 -1.5326 -0.3565 0.5614 2.3902 1.302 -0.942 3.2169 4.3376 4.1818 2.253 0.4471 3.1887 2.6941 3.8911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0375EF4300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 122.6194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.925 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18334569179969814759 10165383 225 18411133655010914090 10190108 129 18335985255940008106 11297750 10 17834678197701469670 11621639 208 15910542795920878713 117089 54 12180433239793377425 11991303 11 14764051420170373989 12035758 1 17676759942149212542 12559416 39 14277714466695319209 12661589 4 13190633788380882089 12758862 65 16660370276730811481 13540713 5 17826235378254572159 13751561 76 16630256826331121172 14020679 6 17385717049687371762 14849402 71 18187654655735550269 15328829 1 18128801097432060527 15475509 35 15213012760813628432 15840311 113 18202001006308785855 15950262 2 16987144140779785088 20642791 268 18411132562918434327 20721686 146 17275384322078537104 21136928 87 14734789404173034259 22122407 14 17703788154142116187 2260408 40 18411420587862650503 24771293 8 18338225081315975902 249057 25 18413395324632896471 2838139 119 16917056802431995697 3178227 256 17675926499371231479 394071 54 18259980483360661878 4112364 45 18339364179525839549 437795 139 15068624859974724829 44426699 153 15864614104560575952 504579 68 9655578496694690083 5104073 3 17750808816865910619 57359948 33 14979688641827708529 57527358 35 16770960393909971350 5951187 136 17132120164286319136 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 668.04 20.26 3.53 3.28 37.98 0.33 3.79 13.35 -13.76 -1.29 -1.74 -4.16 2.62 -2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1460.355 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 360.4 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 29 112 72 45 89 78 102 66 52 117 13 57 10 6 97 69 86 20 92 111 84 59 74 54 119 40 104 30 4 17 76 21 115 65 87 36 82 90 103 107 55 31 61 44 91 34 19 98 8 28 85 75 73 105 58 5 118 56 96 53 108 77 70 79 22 9 47 38 62 113 26 120 80 95 35 51 46 110 39 88 43 67 94 14 121 71 49 50 42 81 27 15 116 3 7 101 25 68 64 93 114 99 83 16 48 41 18 60 37 11 23 63 12 32 2 33 109 106 24 100 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.56 10 0.28 11 0.41 13 0.31 14 -0.15 15 0.48 16 -0.15 17 0.08 18 -0.15 19 0.39 2 -0.17 20 0.08 21 -0.15 22 0.3 23 -0.15 24 -0.14 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.84 30 -0.15 31 0.14 32 -0.15 33 -0.15 34 0.14 4 -0.62 43 0.15 44 0.15 45 0.15 48 0.15 49 0.06 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.7 7 0.37 8 0.37 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 6 acceptor 3 3 4 11 cation 3 4 5 15 cation 6 1 3 7 8 9 10 rings 6 12 13 14 16 17 18 rings 6 20 21 23 24 26 27 rings 6 25 28 29 30 32 33 rings 6 4 5 11 12 13 15 rings 34 0 0 0 0 0 0 0 1 1