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0.1384 1.3831 -1.9749 -2.1157 -2.3239 -1.3993 0.1402 1.9497 2.4629 2.6265 -2.6628 -2.8202 -2.7946 -1.0308 -0.2139 -0.4551 0.8372 -0.3003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000042FE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 89.1657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18340770454596623560 1100329 8 18122064475350475948 11132069 177 18261401022667065583 11578080 2 17314775326828470156 11796584 16 13551476951327235731 12236239 1 17917990551884968261 12403259 415 18260546684656989788 12403814 3 17603309250321035071 12422481 6 18114742637882976136 12553582 1 18264511523929634629 12633257 1 18410848846395568962 12788726 201 17632588132140378872 12892183 10 17676200260860796610 13140716 1 18335988579622391435 13224815 77 18412549794856984567 13675066 3 17603871091566297121 14178342 30 18335995159796787517 14223421 5 18265052440231238182 14289901 80 16558754468927839031 14341114 176 18335421227944163506 14341114 328 18273495675999520544 14787075 74 18342733056871390354 14790565 3 18047481303072255660 15163728 17 15122122607873472457 15196674 1 18409166623168799466 15209294 21 18202289104003637481 15375358 24 18411984624721852415 15788980 27 17312823771077517597 16945 1 18120096087111034063 17349148 13 17749398052361357351 17980427 23 17749674111458116052 1813 80 16370722630438977974 19784866 170 18410296925717716404 20511986 3 18336250306766307567 20715895 44 17898000236375593869 20739085 24 18334305244842617748 20871999 31 10087640407494950210 21033648 29 17894896417638882740 21267235 1 18335710411859987418 21421861 104 17970347018570922682 21756936 100 18057596763224543396 21859007 373 17170383019268536661 22182313 1 17895752868440260727 23402539 116 18342449357164982599 23559900 14 18267888149845016222 2838139 119 17346030199532594368 296302 2 18201721756014195863 34797466 226 16128380423332828625 34934 24 18341892979059981357 350125 39 18408887309430842886 3680242 22 18335146370805330376 392239 28 18409729543252479650 394222 165 16881072054845468332 474 4 18272369750227954650 5104073 3 18335708238585275099 59755656 215 18265056838462898414 6004065 56 18339913922845079621 633830 44 18131636655713874038 9709674 26 18195244416856016183 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 491.01 10.45 2.5 1.32 1.54 0.4 0.37 -3.44 -3.99 0.92 -0.23 -0.35 -0.12 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1062.446 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 267.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.68 12 0.28 13 0.28 17 0.14 18 -0.28 2 -0.68 21 -0.29 22 -0.14 23 0.03 24 0.54 25 0.5 3 -0.57 4 -0.57 49 0.15 50 0.4 51 0.4 52 0.15 53 0.06 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 11 14 rings 6 13 18 21 22 23 24 rings 6 5 6 7 8 10 12 rings 6 7 8 13 15 17 18 rings 25 7 7 0 0 0 0 0 1 3