5378007 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 8 7 7 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 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 20 21 21 21 14 3 6 27 8 5 8 12 13 16 7 11 10 18 14 10 15 21 22 15 23 19 24 17 25 17 26 20 28 29 30 31 32 20 33 34 35 36 37 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 -1 2 8 14 4 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 -1.7615 0.6046 -0.1309 -1.9919 -3.3683 1.9638 2.8718 -1.3782 4.6668 4.219 2.4202 -1.2376 -4.1888 -2.2545 3.7674 -3.9721 -3.6874 2.4194 -1.8525 -3.2166 6.1073 4.9251 1.7404 -0.1858 -5.2475 4.1039 0.4314 -5.0363 -4.3141 3.2527 1.9929 1.6832 -1.2655 -3.6918 6.5459 6.6639 6.2372 3.281 0.0372 1.1644 -0.3558 -0.4017 0.0694 -0.8452 0.9605 0.164 -0.798 1.0317 -1.5355 0.8115 2.1882 1.0788 -1.6367 2.0229 -1.8853 -2.7575 -2.8088 0.2146 -1.5075 1.7519 -1.7209 0.7088 1.833 -0.5391 -1.6995 2.907 -2.5133 -1.421 -2.5532 -3.672 -3.7602 -0.789 0.8315 0.6355 0.5038 0.5518 0.5524 -0.0083 -0.2821 0.2026 0.7479 0.2814 -0.5156 0.3898 -0.7048 -0.0143 -0.2845 0.2678 -1.0629 -0.5594 -0.0309 1.7207 -0.2923 -0.5644 -0.8986 0.8149 -1.1537 0.0767 -0.5029 -1.7694 1.3739 -0.7756 -0.0385 2.0558 2.6159 1.2634 -0.3154 -0.7846 -0.9136 -0.1861 -1.9015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00520FD700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 94.8298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.476 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17417806210507050040 10411042 1 18052537957275094735 10616163 171 18411982472469048654 10759866 29 18261391105287106746 11578080 2 17681232751145956644 12107183 9 17831293900841583122 12173636 292 18268137670001611549 12236239 1 18186520973321378512 12390115 104 17843976844962572201 12553582 1 18268140032407736683 12714826 92 17917712430586794707 12788726 201 18411134727908674059 13167823 11 18334295357732826606 13760787 19 18334856104151773250 14251757 5 18340209682023225426 14386348 63 16988847185243126750 14790565 3 18198067967649994001 15415430 112 18411981372919977834 16752209 62 18342163475778945635 17492 89 18408321060067955995 17804303 29 18272930566004389137 17870717 6 18130520668580780318 18681886 176 18341330085342093776 18785283 64 16899064063939200265 200 152 18260267477443928064 20511986 3 18114726175816714584 20645477 70 15502646075859716752 20871999 31 18412261752685302735 21267235 1 18337961198230215351 21634736 98 18264487467501194580 22393880 68 18410011048684455052 2297311 6 18271252706517322215 23402539 116 18412261744269571772 23402655 69 18259988163194476516 23557571 272 18202008741328465388 23559900 14 18272644684217737712 23598291 2 18115017494710930690 238078 22 18341333383096378913 25147074 1 18113891629622736578 2838139 119 16519038902363772069 3004659 81 18261667185605454718 335352 9 18341046402942156031 4214541 1 18411139134444834196 474 4 17458634432106506460 559249 180 18337388245435059750 58051976 100 18335420170786161693 603831 33 18333445456629793162 67856867 119 18262795293911782536 6823239 73 18059564828623819464 9709674 26 18272938193555473542 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 416.34 10.59 2.93 1 10.6 0.02 -0.14 0.05 2.87 -3.77 -0.19 0.82 0.23 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 912.983 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 9 10 5 3 7 12 4 2 8 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.18 14 0.56 15 -0.15 16 -0.15 17 -0.14 18 0.14 19 -0.15 2 -0.46 20 -0.15 21 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.49 33 0.15 34 0.15 4 0.09 5 0.03 6 0.1 7 -0.14 8 0.36 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 12 16 19 20 rings 6 4 5 8 13 14 17 rings 6 6 7 9 10 11 15 rings 21 0 0 0 1 1 0 0 1 1