56840690 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 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 22 16 9 9 10 11 12 13 14 39 15 16 19 15 18 24 13 29 30 14 31 32 15 33 34 35 36 37 38 17 18 20 21 22 23 24 40 25 41 26 27 42 25 43 28 44 28 45 46 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 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 -1.8733 1.2045 6.5157 5.9021 -2.2699 -3.8886 -0.4003 0.3127 5.6329 -3.3823 -2.5273 -2.0375 -3.6306 -2.781 -0.6254 0.8926 1.9626 1.6297 -1.4504 3.288 2.643 -2.1613 -1.7593 4.2875 3.9658 -3.181 -2.779 -3.49 -3.1451 -4.2994 -3.3904 -1.6653 -2.8248 -2.0462 -2.7729 -4.4982 -3.0248 -1.8717 -3.9901 3.5245 2.405 -1.2233 4.7173 -3.7346 -3.0215 -4.2846 1.9355 2.332 -0.9494 0.9559 -1.9896 -3.7378 0.904 -1.1751 -0.1062 -2.76 -1.6795 -0.7669 -4.0347 -2.9605 -0.3261 1.2722 0.2973 -0.8744 1.866 0.5579 -1.7894 2.3549 2.3097 -0.3621 -1.5348 3.2874 3.2423 3.7313 -3.0492 -2.1562 -1.0078 -1.1743 -0.0413 -0.9809 -4.7137 -4.5603 -2.6966 -3.5742 -4.6095 1.4789 -2.7113 1.9299 -2.2756 3.6675 3.5855 4.4567 2.2801 -0.8307 -0.1335 -1.0348 0.3195 -1.3307 0.136 1.0468 -0.4234 0.8904 -1.0926 1.0859 0.0801 -1.8912 0.7586 -0.2924 0.0064 0.686 -0.0564 -0.3618 0.9954 1.0395 -1.3422 -0.0481 0.6311 0.8498 -1.5321 -0.4361 1.9214 0.9213 -1.1961 -1.543 0.89 2.1629 0.1685 0.4939 -2.9262 -1.9231 -1.8494 -0.8888 1.5209 -2.2082 0.8919 1.7033 -2.5336 -0.584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036351F200000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.8703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.933 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17182491799155772218 10930396 42 17044266123380618024 11045515 52 18191864741904128043 11069576 57 16044745216652258471 11101153 10 18118973722679980244 11115154 58 18195516211973577935 11552529 35 18272936007553893082 11578080 2 17916571180846898489 12553582 1 18265889340337249155 12633046 712 17274548620733314162 12788726 201 18338220610186805947 13540713 5 18041551452432760546 13583140 156 15267353907082780002 13631057 29 18339358673372069158 13690498 29 18271818964170405782 13911987 19 18048308955880809701 14251757 5 18339630201262668407 14790565 3 17831583076679681788 14856354 85 15050630372928352186 15131766 46 14999142407872937254 16087824 20 18408042889323556233 17138139 8 17623238942325732557 17539 30 18411412938783806629 1813 80 17984153822647271087 19427546 20 18408606967877216124 21033648 144 18340477877757914948 21120745 212 18339370780742718261 21236236 1 18335706035783775704 21344244 181 17914051989396606311 23227448 37 18261116210358471284 23598288 3 18339353085219177678 25147074 1 18042392561431790738 266924 87 18118681260533400084 283562 15 18335136557079365594 3388396 114 17682701845010228260 34934 24 17897167927410787200 350125 39 18334587836094516273 38695281 34 17832133936178280581 4409770 3 18412822465752021239 463206 1 17904479949886485486 5104073 3 18187085027994135688 59025328 239 17124195035440711535 5969126 39 18339075016520304310 59755656 520 18128258874399776593 6669772 16 17980199682259486143 70251023 43 18267865175669492154 7471813 234 18195809793576436982 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 526.44 9.98 5.16 1.47 18.43 1.1 0.05 2.24 2.11 -10.31 1.13 -1.23 -0.01 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1153.518 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 283.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 17 16 14 7 5 1 2 15 9 4 6 13 10 12 11 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 0.27 11 0.27 12 0.33 13 0.27 14 0.27 15 0.45 16 0.54 17 0.09 18 0.18 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 0.13 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.52 39 0.36 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.81 6 -0.9 7 -0.24 8 -0.63 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 6 17 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 5 6 10 11 13 14 rings 6 7 8 15 16 17 18 rings 28 0 0 0 0 0 0 0 1 5