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-1 2 1 9 6 13 10 38 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 70 71 72 73 74 75 76 -2.6278 -2.7885 -3.6109 4.8926 6.5638 -1.228 2.1421 4.7094 -1.2196 0.198 0.0158 0.912 -1.7104 -2.1021 0.8385 2.2408 -3.2251 -1.1809 -1.3573 -3.349 0.1814 2.806 -0.8933 -1.5281 -2.671 0.6214 -3.8875 -5.1372 4.2016 -4.8147 -3.734 -2.6207 -1.0881 -0.0132 6.0682 6.9922 7.4034 -1.8487 0.5295 -0.18 -1.4102 -1.2449 2.7918 -3.661 -3.6672 -0.9488 -1.6978 -0.1918 -0.9565 -0.5254 -2.0364 -3.0811 -3.9002 -4.0399 -1.2284 1.455 -3.6653 -4.1122 -5.917 -5.5361 -5.7176 -4.4723 -4.1833 -3.3192 -4.583 -1.7388 -1.5734 0.328 4.0956 6.0374 6.4175 8.0149 6.982 7.0294 8.4299 7.3808 3.7163 4.2268 1.0011 1.2201 -1.6576 2.8566 -0.4158 -0.9035 1.4028 0.9745 3.1686 1.9973 1.194 5.0982 -0.2134 1.8389 1.2173 4.5512 6.1254 5.7309 -1.3622 0.6124 -1.9548 -3.0661 -3.697 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039662CF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.3575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17328584437323238167 10074138 170 18122029097266633176 11331351 85 18056769946916591699 11756154 5 18337938082431034818 11991303 11 18192438472341195302 12422481 6 17845381114178815286 13690498 29 18342183302160309182 13757389 114 18264784160069775124 13785724 45 18195819693466050650 14150023 79 17690834562710346441 15324884 4 18053634122722271113 15775530 1 18128837251754588055 21133410 230 18198649673197959374 21716022 299 17753909507979837260 22440779 20 18190198908805090258 24180151 248 18197229259637467212 24771293 8 16760840643312591744 3380486 145 17841690096609141222 4058900 60 17905600004294735604 4144715 1 17756145944881010739 504843 32 18192426373207410112 513202 73 18341618139829654122 563151 40 18055912091565988701 57816373 69 17979359986152553286 6679774 75 17542488449991773698 6695519 79 17404058862201707033 79837 15 18267857294372764833 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 726.87 11.83 10.22 2.08 23.49 11.35 -0.93 -17.92 1.47 -15.91 0.7 0.18 -0.5 4.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1526.072 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 413.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 8 14 20 21 17 11 4 10 15 16 19 22 7 13 3 9 18 12 6 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 2 -0.5 22 0.4 23 -0.15 24 0.03 25 -0.17 26 -0.15 27 0.14 29 0.54 3 -0.68 31 0.14 32 -0.29 33 -0.15 34 -0.15 35 0.3 36 0.28 37 0.28 4 -0.57 43 0.15 5 -0.56 55 0.15 56 0.15 6 -0.6 65 0.4 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.62 8 -0.73 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 4 14 18 19 20 hydrophobe 5 6 9 10 11 12 rings 6 21 23 24 26 33 34 rings 6 25 27 28 30 31 32 rings 6 7 10 12 15 16 22 rings 37 2 2 0 0 0 0 0 1 2