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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 0.324 2.7863 0.2689 1.636 -2.1193 2.4305 -4.1496 3.0363 4.2826 0.8252 1.9873 -0.5264 0.6526 1.7861 2.8918 -1.8503 -0.7584 0.4117 1.866 -2.9658 2.451 -1.9206 -3.0065 2.1136 -2.3388 -3.9736 -4.0572 5.1169 4.7875 2.0572 -5.0123 -5.0526 -3.9805 2.463 -0.2248 0.792 2.8349 -1.6413 -2.3805 -1.6815 -3.3432 0.9975 2.6913 5.0361 4.8945 6.172 4.4223 4.5675 5.8778 1.7144 -5.7973 -1.3252 -5.8657 -3.1121 -3.9916 -4.8691 -4.941 0.0353 0.6584 -3.1535 -0.4855 -0.6272 2.0188 0.6497 0.617 2.0056 3.4156 -0.7976 3.4335 -1.4426 -1.0467 -2.0443 -0.3378 -0.9628 -1.5956 -0.4546 -0.4954 1.1017 -0.5733 0.3837 0.1168 0.2345 1.4552 -2.9466 -0.461 1.1553 -0.3855 -2.0394 2.8575 0.4516 1.2595 -1.307 -2.2914 -0.2105 -2.4586 -1.6857 -1.7219 -2.9562 -3.7576 -3.1989 -3.8407 0.2409 -1.0698 0.6322 -0.3533 -2.2048 -2.9171 -1.9912 2.9168 0.5498 0.5209 1.9731 -1.0789 -2.3728 -1.119 2.5627 2.931 4.3986 0.542 2.3184 3.189 1.8376 2.6589 -2.6481 1.6057 -1.3806 -0.4866 -0.7156 0.235 -0.3281 -0.3056 1.3118 -0.9138 -0.9433 1.0429 1.9766 0.8222 -0.7563 -1.4398 1.4024 0.4023 -0.4548 -0.4078 -1.728 0.5409 -1.6142 0.0973 -0.8996 -1.5654 -0.4338 -2.9618 0.737 -0.975 -1.3109 -1.7394 -2.0125 0.687 -0.7362 -0.7624 0.4013 2.9583 -2.4669 -1.9504 -1.3155 1.1144 -0.5216 0.2133 1.4757 -2.3104 3.2015 -0.3264 -3.5883 -2.7212 -3.5755 1.5118 -0.322 -0.9808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043F140A00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 115.557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.437 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16371307553049420457 10366900 7 16443339858873687159 10930396 42 18192401179831281034 11595378 159 11674877797324897077 11640471 11 17898549111330243251 11828532 37 16988262280187074101 12156800 1 14225525193219454925 12166972 35 18271800224716383543 12363563 72 15626229021836042507 13134695 92 17606092053520124290 13224815 77 18040990782874481159 13544653 18 12319464251035061358 13583140 156 17530673317346112195 14341114 328 7853563617442817526 14713325 29 17252045203825529192 15238133 3 17387394771023412609 17349148 13 18131348600715591631 17980427 23 17913457359416282368 18981168 100 16734111326160466160 19862831 5 17989486312223394607 20691752 17 18339348695662010834 21033648 29 16225760822599252437 21033650 10 17487923136346327956 21756936 100 16081657789386540606 21781051 124 18272930562332602927 22907989 373 18127412470022263375 23419403 2 14146522074291654554 23559900 14 16773499023891517755 238 59 18260833734474999833 3052486 1 18120077404230188620 3797600 57 12829490372021081436 474 4 18334285492398650125 495365 180 16082185469184447751 513202 73 17324050678119498858 5252454 2 16660364775162444049 57527295 17 17895483639085444214 5895379 119 18131072627560462076 6086070 43 17603853525160917815 9709674 26 17416666111781536499 9981440 41 17615688870481518320 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 622.21 9.24 3.01 2.57 3.41 1.06 -0.54 0.23 4.53 -1.05 0.73 0.2 0.32 -1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1373.448 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 330 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 1 4 3 9 7 6 8 10 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.68 10 -0.8 12 0.14 13 0.28 14 0.48 15 0.33 16 0.14 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 26 -0.14 27 0.08 28 0.27 29 0.27 3 -0.57 30 0.62 31 -0.15 32 -0.15 33 0.14 4 -0.53 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.15 52 0.45 53 0.15 57 0.45 58 0.37 59 0.37 6 -0.57 7 -0.53 8 -0.57 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 24 rings 6 12 16 17 20 22 23 rings 6 20 23 26 27 31 32 rings 33 6 3 3 0 0 0 0 1 420