1994282 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 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 17 17 17 17 19 19 19 21 21 22 22 23 23 24 24 25 25 26 4 18 20 16 18 16 20 21 44 7 8 9 10 11 12 27 28 29 30 31 32 33 34 35 14 36 15 37 14 15 16 38 39 18 19 40 41 20 42 43 22 23 24 45 25 46 26 47 26 48 49 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 -1.5013 -4.4375 -0.9113 -0.1922 -3.2072 5.1125 3.76 4.9798 5.5495 6.2541 2.6821 3.6928 1.3469 1.455 2.4659 0.084 -3.1974 -1.8481 -4.2543 -3.992 -2.7516 -1.973 -3.0929 -1.5231 -2.6429 -1.858 4.6346 5.9427 4.2726 5.6179 6.5333 4.8539 6.4483 6.0454 7.1928 2.7423 4.5278 0.5978 2.4161 -3.1783 -3.4996 -5.2373 -4.3336 -2.9171 -1.7051 -3.6943 -0.9113 -2.9026 -1.5074 3.1831 -0.0921 1.7965 2.773 -0.2292 -0.7089 0.0087 -2.1684 -0.7047 -0.0588 -0.4918 1.1163 1.2881 0.1588 1.767 1.958 2.8375 2.5627 1.8474 0.3979 -1.5689 -2.0175 -2.4029 -3.3378 -3.7232 -4.1906 -2.2083 -2.6902 -2.7476 0.3185 -1.1732 -1.2549 0.9728 -0.0642 -0.6098 -1.369 1.5311 -0.2394 2.6483 2.7835 3.8581 2.1203 1.9324 0.3218 -1.3608 -2.1172 -3.7015 -4.3884 -5.2185 -0.9731 1.581 0.6842 -1.2557 -0.415 0.2975 0.155 -0.1885 1.7784 -0.5168 0.8408 -0.6522 -0.1004 0.711 -0.782 -0.2341 0.6968 0.1851 0.1634 0.5486 -0.4182 -1.4723 0.6334 -1.4748 0.631 -0.4231 -1.2286 -0.1375 0.4151 2.1668 1.9006 2.4214 -0.2003 -1.5931 -0.3781 1.4758 -1.2019 1.2486 -1.417 1.792 0.435 0.5661 -0.9278 -1.2201 -2.2954 1.4834 -2.2951 1.4494 -0.4248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001E6E2A00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 71.0389 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 125 16050364722266760062 10483366 6 18270660058009839895 11014199 57 18051408762463691110 11315621 246 18336557062252624782 11524674 6 17845366665791884589 11578080 2 17845644988542448240 12174731 88 17971173860533173066 12422481 6 18198081217122286243 12522641 33 17903634087155374037 12553582 1 18334563672613218475 12633257 1 17846789519869805113 13726171 33 17768005203719184324 14020679 6 17059506127576820689 14251757 5 18413110558830359682 14279260 333 17822571612954712658 14866123 147 18411978027362597907 15439362 3 17399794896434050525 15927050 60 17693655923249916245 16110190 28 18339651138732253456 16120349 306 18268423525844639875 16719943 64 18339359665325073571 16728300 4 18040992896104458115 19958102 18 18267018358748434334 20291156 8 18122626325501671031 20775438 99 16544911914156909479 20775530 9 18120084245759773599 229767 44 18411422769616144883 23559900 14 18341325665230727928 23728640 28 18413671322940735667 238918 7 18059864921798773279 3383291 50 18412538834628628539 338550 245 18335990762040492046 44880168 125 17416149345332245574 4573279 73 18047761687549065340 5080951 261 17607213538812743240 5085150 59 18267005181941607577 5265222 85 18339364063308891781 5364581 5 17985806341759045488 5385378 56 17910687458473666809 56633871 153 18125168383960006763 602551 16 18343577430805233880 6437827 68 18196656203230443734 70251023 43 17689710188060466339 9953998 17 18271228475187356720 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 508.39 11.58 4.82 1.26 15.01 2.71 -0.05 2.74 -2.64 -6.18 1.03 0.05 0.27 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1090.732 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 281.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 10 8 37 32 17 45 28 41 34 23 6 2 9 25 7 29 1 35 12 42 44 4 26 11 20 31 43 24 21 39 40 33 48 38 27 30 5 15 18 13 14 46 22 47 36 19 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.02 11 -0.15 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.46 17 0.18 18 0.3 19 0.06 2 -0.57 20 0.57 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.41 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 0.14 7 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 5 donor 3 3 4 16 cation 4 6 8 9 10 hydrophobe 5 1 3 4 16 18 rings 6 21 22 23 24 25 26 rings 6 7 11 12 13 14 15 rings 26 0 0 0 0 0 0 0 1 6