637858 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 8 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 19 21 21 21 22 22 22 23 23 23 18 22 19 23 20 21 10 11 7 10 11 8 24 25 9 26 27 12 28 12 14 29 15 16 17 15 30 31 19 32 18 33 20 20 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 14 11 30 15 31 13 2 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 -2.9269 -4.4082 -4.9567 2.7277 2.6654 3.7483 5.0637 6.0478 6.0218 3.7028 2.6331 4.9631 -1.1275 1.3322 0.2375 -2.1292 -1.3822 -2.6741 -3.4211 -3.6938 -5.9893 -1.8292 -4.6051 5.4325 4.9738 7.0549 5.8011 6.9013 4.9691 1.3413 0.3063 -1.9254 -0.5807 -5.6094 -6.5046 -6.7161 -2.2099 -1.0443 -1.4474 -3.7071 -4.8629 -5.4337 -2.6137 1.8875 -0.8255 -0.2186 1.8623 0.4065 0.7386 -0.4142 -0.9689 -0.1936 0.9248 -0.8334 0.5483 0.2839 1.0379 1.4581 -0.8124 -1.2761 0.9946 -0.3726 -0.3557 -3.4687 2.211 1.6098 1.0376 -0.0565 -1.2121 -1.4954 -1.246 -0.7605 2.0929 2.5253 -1.4886 -0.0817 0.4928 -1.1637 -4.4955 -3.417 -3.2835 2.6787 1.3155 2.9211 -0.2736 0.4215 0.3214 1.839 -1.6723 -0.189 -0.7447 -0.6249 0.7579 1.0887 -0.8757 1.562 -0.4135 -0.5927 -0.6758 -0.1173 -0.4685 -0.2205 0.131 0.0792 -0.542 -0.5868 1.7965 -0.1874 -1.795 -0.8655 -1.3345 1.1157 2.5648 -0.3092 -0.9322 -0.0746 -0.7337 -1.5325 -0.0836 -0.668 -0.5776 0.1757 -1.5967 2.2122 2.3708 1.8659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BBA20000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.7044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18409171034174234373 11405975 8 18342457075595961168 11524674 6 17632856421403856470 11545043 162 17846216682991111594 11796584 16 18131075914122936974 12107183 9 17611739007902032040 12236239 1 18186239545478564357 12553582 1 17313373522865515736 12616971 3 17676482835797417402 12633257 1 18409451375321796756 12916748 109 9511468852693346646 13167823 11 18187646937900546532 13914758 101 17821721703350920861 14420673 8 18338801096571116822 14840074 17 17675927586108818166 15042514 8 18195811984727832359 15238133 3 18130514045900127824 15250474 111 18335694005517777782 15348495 7 17846208995316052698 15537594 2 17749107773345326674 17349148 13 18342733044292483069 17857418 61 18260543446309553654 1813 80 17240770540953326966 19438510 23 16198482923147067801 19489759 90 17918274242774744105 20554085 129 17844518921516969921 21033648 29 16773788178317213392 21267235 1 18259991486971779303 212916 134 18130223762071586849 22950370 63 18113899347530968684 23402539 116 18272647983342880445 23522609 53 17898037709955007452 23557571 272 17846226552530675620 23559900 14 18270396238414729821 3004659 81 18261114076123455796 314194 84 17313103017208918768 351380 3 17822006493757267818 5104073 3 18410299146042203384 5385378 56 18055364535439526833 559249 180 18260543394696041039 573450 72 18410855481613645365 5924683 9 17916292999867601255 602551 16 18343015623355551482 7064713 232 18341043052002715914 7226269 152 17846221012065302649 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439 14.88 2.37 1.33 8.4 1.59 -0.44 0.33 -2.78 -3.22 0.13 1.07 -0.41 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 924.514 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 15 24 21 22 28 16 29 1 8 11 7 31 27 23 19 13 6 20 4 18 26 30 2 17 9 10 5 25 12 14 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.62 11 0.62 12 -0.14 13 0.03 14 -0.14 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.57 6 -0.42 7 0.3 8 0.14 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 12 rings 23 0 0 0 1 1 0 0 1 1