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48 49 50 51 52 53 54 55 56 57 0.7143 -0.8057 3.1996 -0.4018 -2.7669 1.9998 -4.6401 4.0881 -5.9321 -2.1381 -5.2023 -1.1828 1.2333 0.2423 -1.238 -2.2649 2.7032 1.1722 -0.1884 -2.6472 3.6276 -3.6303 2.1575 -3.746 2.7406 3.3809 4.7748 -2.7991 -2.6994 4.2717 -5.068 5.6489 5.3965 -1.4427 0.8244 0.1648 -2.249 2.0049 3.7088 2.5504 1.5692 -0.8355 2.6842 5.016 -2.3557 -3.8786 -2.6409 -3.7812 -2.6024 -2.2767 -1.8891 1.1739 6.5266 6.0844 -4.4633 -6.0677 4.8088 -1.7546 0.5647 -0.3372 2.548 2.5342 2.6754 -1.7848 2.1942 0.78 -2.0801 1.9477 -0.8073 -0.5124 -1.4422 0.6088 -1.7344 -1.0058 0.8506 1.4638 1.1647 -0.5692 -1.0921 1.4271 0.4 -2.5063 0.6493 -1.3141 -3.3562 -1.0226 1.055 1.0478 -0.8872 0.2952 -0.674 -0.3901 -2.3932 -2.638 -2.7502 -2.7958 -3.1423 -2.2064 1.4682 -0.6462 -2.2379 -4.1596 -3.3465 -3.6358 -1.1728 0.0395 -1.1829 2.8914 3.0799 -1.479 0.6117 2.1343 2.4615 2.2915 -0.6612 -1.3613 2.7468 1.2643 -0.1644 -0.5178 0.3652 -1.9939 -0.6239 -1.3495 1.2297 0.637 1.3892 0.6427 -0.0018 0.0612 1.564 0.7529 0.7354 0.0222 0.4302 0.2323 0.0512 0.1688 1.899 -0.2502 0.096 -1.6289 -2.192 -1.2617 0.2025 -0.9022 -1.5819 1.7018 2.405 1.1828 0.687 2.675 2.3249 1.03 -0.5825 -1.7212 3.5115 0.6134 -1.0296 -1.4477 -2.6771 -2.3327 -2.0593 -3.1945 -0.3787 -0.2069 -1.1449 -2.3616 1.9005 1.3592 -2.6394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03430F6000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 139.3411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 15792311396153080126 10759866 29 18260268520910069138 10906281 52 18196661701278926841 11578080 2 17345743234906886056 11796584 16 17703798011661577414 12011746 2 18272082774031043061 12035759 4 18335709312748948752 12236239 1 18333734615582369602 12553582 1 18341601672486788395 12616971 3 17822002108448128018 12730499 353 16733277776377912296 12788726 201 18271250400141327968 13009979 54 17975964377002768938 13140716 1 18341034298780076993 13224815 77 18187351168887754394 13583140 156 17458920244757723273 13726171 33 17986415462009667080 13782708 43 16415197922958917343 14790565 3 18335427854593566865 14840074 17 17968103010123123013 15131766 46 17023474164829089277 15183329 4 18410018714742175012 1601671 61 18412264999754379736 16752209 62 18341885299300032610 17349148 13 17704068486973646593 18603816 31 16701728346675314374 18681886 176 18411417319872131176 19319366 153 18187080616008083890 20511986 3 18335696165696008052 20691752 17 17677315225759824112 21033648 144 16878506860137917390 21033648 29 16486961844006655993 21703447 108 17268889674639309059 21781051 124 18272654597682758319 22393880 68 18334294284101889548 23559900 14 17988922297429405000 25147074 1 18261381273964405138 3004659 81 18408046200115269228 4058900 60 18118408346122212457 44062 13 18060422455703378271 469060 322 14057293068282273691 474 4 16950855803166266372 497634 4 17749390420838014335 508706 21 17917712413707853511 633830 44 17968381251100254950 6823239 73 17846492669131396242 70251023 43 17695908122210547783 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 11.44 2.86 1.81 0.36 0.33 0.01 -0.86 -2.66 1.35 -0.37 -1.29 0.49 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1369.392 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 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 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings 33 6 6 0 0 0 0 0 1 168