5281672 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 15 16 16 17 17 18 18 19 20 21 22 10 11 13 28 15 29 14 19 30 21 31 22 32 23 33 11 14 15 12 13 16 17 18 14 20 19 24 22 25 21 26 20 27 23 23 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -0.5112 0.5098 -4.6299 -2.2683 -4.721 4.4047 4.4231 5.7837 -2.5391 0.2438 -1.8779 1.6949 -0.27 -1.7436 -3.9354 -2.6099 2.3867 2.3774 -4.0042 -4.6654 3.7504 3.7598 4.4418 -2.0971 1.8625 1.8458 -5.7523 1.4491 -4.0228 -5.6693 5.3451 5.3658 6.045 -0.8516 2.6902 1.7027 2.8249 -3.0446 -0.4639 -0.4021 -0.6789 0.4822 0.3107 -0.7439 0.0535 1.5542 1.7195 0.531 -1.9315 -0.0544 -0.0847 -1.8872 -0.6583 -0.3303 -0.2997 -0.4378 -2.8901 0.0512 -0.0031 -0.6219 2.4455 2.4583 -2.8284 -0.6299 -0.2143 -1.0814 0.0014 -0.0303 -0.003 -0.016 0.0125 -2.394 2.3948 -0.002 -0.0002 0.0081 0.0033 0.0046 -0.0039 -0.0069 0.0007 0.0071 1.2114 -1.2044 0.0084 0.0053 -1.2065 1.2093 0.0004 0.0093 2.1588 -2.1501 0.006 -0.0291 -0.0016 0.0128 -2.208 2.2587 0.8419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050978800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.1388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.862 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18186519908501798547 10319926 262 18198603485773097786 10411042 1 18266460000579509435 11046707 91 18409449210995564455 11370993 144 16773527585434617699 11796584 16 18126008157640724950 12236239 1 17749111063237261334 12390115 104 17913218564047082769 12553582 1 18408609184091020115 12616971 3 17240202101556732514 12788726 201 18187930517211311697 13140716 1 18339923822575807505 13675066 3 17775282789599270323 13760787 5 16805322192976049615 13782708 43 17775291521954021342 14386348 63 17846500314062399886 15196674 1 18410575132113772293 15961568 22 18337949121204808708 16752209 62 18334575737187090731 17138139 8 17533211096977537954 17349148 13 17603863386569204226 17804303 29 18413107273254302817 18222031 100 18271242845620719591 18681886 176 18335424599762399302 19141452 34 17703791465994378639 200 152 16588022390222101596 20028762 73 17985547990797208807 20511986 3 17676474034866394788 20600515 1 18341603798295601329 21033648 29 17203315693947359666 21033650 10 18045807618909597788 21065201 7 18342459192914403214 21267235 1 18336552702745150891 2297311 6 18341902891317090206 23175994 123 17275108336238329489 23366157 5 17898009285376015365 23402539 116 18409444778141026342 23557571 272 18202002080108833488 23559900 14 18271531879855649654 2838139 119 14835294130611578897 3004659 81 18113898294567882902 335352 9 18410291433272021301 474 4 16951705768799772796 5104073 3 18340488975609977913 573450 72 18259979353588934962 602551 16 18412541016144434722 67856867 119 18187931741772934700 6823239 73 18273217508654251016 7495541 125 18131631201701337944 77492 1 17676210135127746980 7970288 3 18337952419138454771 9709674 26 18120937467320452411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.37 11.32 2.29 1.26 4.03 0.54 0 -4.76 0.04 -3.77 -0.01 2.62 -0.24 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 957.962 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.16 10 0.05 11 0.08 12 0.03 13 0.09 14 0.47 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.53 8 -0.53 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 6 1 9 10 11 13 14 rings 6 12 17 18 21 22 23 rings 6 9 11 15 16 19 20 rings 23 0 0 0 0 0 0 0 1 516