261793 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 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 24 25 26 27 27 27 16 24 16 25 27 6 12 14 13 21 43 7 9 28 10 13 16 10 11 12 29 11 15 30 31 32 33 34 35 36 17 18 37 38 20 39 40 18 19 41 42 21 22 44 45 46 23 25 47 26 48 49 50 51 26 52 53 54 55 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 6 4 7 9 28 3 1 7 6 10 13 16 3 1 8 10 12 11 29 2 1 9 6 11 15 30 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 47 48 49 50 51 52 53 54 55 -1.3414 -2.2582 5.9886 -1.8981 1.0048 -2.0961 -1.3225 -2.8521 -3.6355 -1.7601 -4.0617 -2.2728 0.1846 -0.6657 -4.4668 -1.7063 1.014 0.6192 2.3625 -4.0645 2.3195 3.6208 3.462 -1.6458 4.7744 4.6936 6.0035 -1.7817 -3.1589 -3.8544 -0.9104 -2.136 -4.4479 -4.8742 -3.0241 -1.4366 -0.8015 -0.5304 -4.3856 -5.5256 0.567 1.42 0.6881 -3.0915 -4.0329 -4.7932 3.6296 3.398 -2.7262 -1.1206 -1.3033 5.5972 5.4582 7.0475 5.6484 -2.246 -2.6208 0.6391 1.8698 -1.4662 0.4355 -0.4548 1.0381 0.1867 -0.0524 0.5062 2.252 -0.3608 2.4509 0.9756 -1.8994 0.7321 2.1693 0.243 0.6318 -1.1328 0.8485 -1.9415 -3.5912 0.0557 -1.3198 2.0514 0.1942 1.3284 -0.8727 0.3503 -0.8875 -0.4009 1.2423 3.0486 2.6565 3.5397 2.1472 2.0572 0.7214 2.5817 2.7305 -2.407 1.0554 -0.4506 1.0504 1.9216 -3.0126 -3.7595 -4.297 -3.7386 -1.9246 2.3391 2.345 2.5856 -0.9954 1.0916 -0.3756 -0.2244 0.458 -0.4933 0.5332 1.8917 -0.345 1.9655 1.1038 1.1414 0.3625 -0.7359 -1.3631 0.2718 0.1354 0.0427 0.0558 -2.7818 0.256 -0.1551 0.2479 -1.3768 -0.1685 0.0293 -0.5715 -1.5151 2.9025 -0.5305 2.5337 2.5658 1.5848 1.1275 1.0865 1.7197 -0.7742 -1.7825 -1.207 -1.2277 1.0564 -0.4553 0.6454 -3.0467 -2.9423 -3.4844 -0.2999 0.408 -1.3388 -0.7264 -2.4044 0.0179 -1.4768 -0.7227 0.3164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003FEA100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.9158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.013 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17561359587001449042 10498660 4 18334295379471303340 10906281 52 18271257031686688573 11135609 187 18339914948946546389 11578080 2 17486761146119435299 11961588 58 17241027848091007925 12236239 1 17988645155916316953 12403814 3 18113625564144671289 12788726 201 17846501379162061905 12969540 114 18042108904516455727 13140716 1 18194131925800148521 13224815 77 18261116270730411576 13383661 66 15768358616514213190 13583140 156 16950286191439221576 13631057 29 18056758960743851598 13911987 19 18409722946346405781 14790565 3 18267310824130288888 15196674 1 18335707079091862464 15238133 3 14057280827424636606 16945 1 18260830350267305977 17349148 13 17989202608132075650 17492 54 18263057995438074453 200 152 18272643516012818321 20511986 3 18261095405921647426 20775438 99 16043593972575997103 21033648 144 18341606062223115380 21033648 29 17530960259193906117 23227448 37 18040999578571884286 23402539 116 18201432537290675725 23419403 2 16396263349117377369 23559900 14 18340199804231662024 2838139 119 17170089471006621797 34934 24 18260828198319950482 350125 39 18266188411862835243 4028521 119 18040712528585269709 4340502 62 16009314193449874793 484989 97 18124021597985815783 5104073 3 18188216377761043200 9709674 26 18268154158713344270 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 10.24 2.97 1.58 14.03 1.64 0.36 -3.11 2.63 -0.48 0.56 -2.65 -0.13 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.73 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 2 5 1 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.43 12 0.27 13 -0.33 14 0.27 16 0.66 17 -0.18 18 0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.28 3 -0.36 4 -0.81 43 0.27 47 0.15 48 0.15 5 0.03 52 0.15 6 0.27 7 0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 13 17 19 21 rings 6 19 21 22 23 25 26 rings 7 4 6 7 13 14 17 18 rings 8 4 6 7 8 9 10 11 12 rings 27 4 2 2 0 0 0 0 1 1