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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 -1.2985 0.5027 -3.1861 6.0762 -0.7611 -2.4103 2.8467 -0.395 -1.1621 1.0699 -0.9924 -0.5577 0.6643 1.4963 -3.9375 -2.3863 -1.9787 2.2246 -4.2205 -5.3178 -3.111 -1.6476 3.3182 0.9357 2.458 3.6664 -2.8274 4.6216 3.7558 4.8217 -2.8271 -3.3032 -3.2643 7.1262 -2.2396 -0.9422 -1.0243 -0.3325 0.1099 -0.2586 0.8768 -3.8137 -3.1344 -2.6889 -2.0088 -2.6902 -3.8384 -4.2514 -6.0885 -5.6708 -3.2489 -3.4277 1.9997 0.4081 1.6449 4.3625 3.0572 4.2138 5.4137 3.9232 -3.4909 -1.8083 0.6795 -2.6814 -4.3294 -2.2451 -3.6166 -3.9052 6.9815 7.2636 8.0529 -4.3396 -4.6791 3.8404 1.96 -2.329 2.3109 -1.5321 0.2 -1.0291 -0.1817 0.5752 1.4 -2.7076 -1.4939 -3.9884 1.2002 1.9634 0.6033 -3.9814 -3.6738 -2.9003 -3.2607 -0.2688 -3.3331 1.9655 -2.7269 3.5743 0.1546 2.4036 1.51 4.6644 5.9748 7.1299 0.9949 -0.8828 -1.1077 -0.3031 1.3001 2.2186 1.1111 -3.4437 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PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18050843326283251322 11297750 10 17912121336756580063 12422481 6 18340781441060300291 12788726 201 18195219274243903287 13004483 165 18050845816767547642 13140716 1 18409452496641063707 13540713 4 18200883890090365142 13583140 156 17474679347851800821 14394314 77 17618224352800675528 14415360 78 17903344923442794628 14713325 29 18410285947892324648 14790565 3 18411697674174601044 14955137 171 17688032324156586579 15131766 46 14761530382311549328 15324884 4 17757581584690299185 15439362 3 18053655872874280436 15484559 13 17333366797423599359 15664445 248 17475540719983930884 15775530 1 18269009591122943063 17980427 26 17689415106336997949 20739085 24 17980508924500659803 21796203 349 17540845087881571795 22223350 30 18266474113630944086 23845131 108 18192710042954925297 25019877 29 16771284749165627671 350125 39 18124031493368321560 3552219 110 17678464288530925860 4058900 60 17762632693784793932 463206 1 16822497364479041487 5171179 24 18128278712680358334 6009941 240 17386834184030504739 653340 110 18410860953629015915 79837 15 18337951190898361145 9777508 108 18337959965642796571 9896288 288 18408035213394156970 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 661.28 10.55 9.56 1.44 13.9 12.03 -0.18 1.2 5.84 -17.75 -1.45 -0.77 -0.8 3.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1410.95 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 42 39 29 2 20 31 3 9 41 14 12 13 44 21 18 11 34 19 48 22 47 6 32 7 10 45 35 36 43 30 38 46 15 17 24 8 33 23 40 37 16 5 28 26 25 27 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 -0.19 16 0.3 17 0.3 19 -0.2 2 -0.68 20 -0.2 21 0.16 22 0.57 23 -0.15 24 0.28 25 -0.15 26 0.26 27 0.57 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.06 34 0.28 4 -0.36 42 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 55 0.15 59 0.15 6 -0.66 60 0.15 63 0.4 7 0.05 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 5 7 10 14 18 23 rings 6 18 23 25 28 29 30 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 16 17 rings 34 1 1 0 0 0 0 0 1 1