3245662 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 8 8 8 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 1 1 1 1 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 16 17 18 18 19 20 20 21 21 22 23 24 24 24 5 17 13 22 24 6 13 36 15 7 8 25 9 26 27 10 28 29 11 30 31 11 32 33 34 35 14 15 17 15 16 37 38 18 39 40 19 19 20 21 22 41 23 42 23 43 44 45 46 1 1 2 1 1 1 1 1 2 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 2 1 1 2 1 2 1 1 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 -0.4422 2.2547 -6.734 3.3654 0.9109 4.7046 5.2644 5.6301 5.6047 5.9698 6.5354 -0.3476 2.1947 -0.8984 0.9378 -2.3744 -1.1645 -3.215 -2.6043 -4.6084 -3.378 -5.3778 -4.7657 -7.4622 4.6374 4.5532 6.1757 6.5622 5.1731 4.6829 6.0771 6.7009 5.0772 7.5127 6.7031 3.261 -0.8589 -0.3068 -2.3815 -2.8482 -5.0968 -2.9183 -5.3103 -7.2176 -7.3332 -8.5242 1.4847 -2.1184 0.0683 -0.1237 1.1322 -0.6685 -0.6793 0.0937 0.7227 1.4945 1.4569 -0.7285 -0.884 -2.0767 -0.194 -2.1795 0.3637 -0.9151 0.365 -1.0024 1.5225 0.1592 1.4145 1.2922 -1.707 -1.1501 -1.2906 -0.4728 0.1696 1.3024 0.6518 1.9584 2.1307 0.9589 2.4791 0.8801 -2.256 -2.8605 -2.4125 -3.0224 -1.9736 2.507 2.3506 1.8486 1.8971 1.0327 0.3601 -0.0512 -0.2013 0.3542 0.3966 0.3255 -1.101 1.2797 -1.6063 0.7705 -0.6459 0.0334 0.1624 -0.2369 0.1962 0.2381 0.1468 0.0558 0.0694 -0.0267 -0.0142 -0.1158 -0.109 -0.2802 0.6724 -1.7902 -1.1206 1.4006 2.2737 -1.7377 -2.5926 1.4427 0.7928 -0.6344 -1.0035 0.471 -1.3187 0.2472 1.3113 -0.2794 -0.0148 -0.0126 -0.1738 -1.1915 0.6238 -0.3409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031865E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.8074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113620096746015393 10411042 1 17833831956327283243 10554248 39 18116977923637553903 10906281 52 18341629091805757059 10968037 39 18411418415136160253 12011746 2 18131353003146480855 12236239 1 17822009817508261754 12390115 104 18058459716169051385 125118 31 17894629214901969245 12516196 113 17989486333418676009 12616971 3 17240194461501145890 12838862 33 18337933629436366597 13533116 47 17988646242743710766 14251764 18 18334012809462697931 14528608 73 18413389847948077172 14790565 3 18339927004428869608 15048467 5 18113901567359141358 15131766 46 16589447486573112740 15183329 4 18411423912056489304 17844677 252 16559038177472381280 18222031 100 12391514196232373794 18608769 82 18336550516818053923 20281389 69 18040431066583287701 21150785 3 15554445223737439920 21267235 1 18340769343255427567 21792934 111 18339910520771714272 22061861 79 16773805783746745356 221357 26 17131835361400940440 2215653 11 17632860836830124220 22224240 67 14923945652714511929 23198884 109 16128658548688404355 23559900 14 18272080656264331697 300161 21 18260827098597488290 3004659 81 18336266748370887938 335352 9 18412259554806766141 3472631 163 18336553815326225900 34797466 226 17775290482350246052 34934 24 18411412916877051082 350125 39 18409446986340109917 3545911 37 18412543202324706875 4073 2 18041002868501567674 4325135 7 18260267447658901028 4340502 62 16443346451036908050 4463277 17 18411418414661471545 465052 167 10087637117961432144 5104073 3 18336266725925407019 542803 24 17676206875094575546 5486654 2 18342177769155436298 5758199 1 18341898459765357337 59682541 52 16845298203017184670 59755656 215 18343018870171264871 6328613 192 18409733980017480049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.34 18.58 1.93 0.92 1.22 0.46 0.12 -8.1 2.19 -0.49 0.02 1.59 -0.12 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1010.56 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 4 10 13 5 3 14 12 2 15 6 8 9 18 7 17 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.02 12 -0.18 13 0.72 14 0.18 15 0.2 16 0.14 17 0.09 18 -0.14 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.36 36 0.37 4 -0.73 41 0.15 42 0.15 43 0.15 5 -0.41 6 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 5 12 15 17 rings 6 12 14 16 17 18 19 rings 6 18 19 20 21 22 23 rings 6 6 7 8 9 10 11 rings 24 0 0 0 0 0 0 0 1 2