12800105 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 7 7 7 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 19 12 13 11 28 14 30 12 15 16 10 26 27 16 17 15 19 18 19 18 32 33 11 13 20 12 21 22 14 23 24 25 17 29 18 31 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 10 5 13 11 20 2 1 11 2 12 10 21 2 1 12 1 4 11 22 1 1 13 1 10 14 23 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 -1.9153 -1.216 -3.7147 0.2534 -4.1075 1.6192 1.8784 4.1481 4.6263 -3.1303 -1.698 -0.9898 -3.2401 -3.6755 1.5165 0.3684 2.3476 3.7107 3.2185 -3.2294 -1.601 -0.741 -3.906 -2.9634 -4.6689 -3.9484 -5.044 -0.2749 -0.4858 -4.3769 3.6041 4.3024 5.6118 0.5552 -2.4766 2.574 0.234 -1.4457 1.8149 -1.4915 -0.7671 1.387 -1.1421 -1.1529 -0.4239 0.2393 1.3762 -0.2821 1.4958 0.7127 0.4359 -1.6432 -1.9082 -0.6254 -1.1016 0.2026 1.5274 1.2048 -2.386 -1.4411 -2.4208 2.1354 2.4602 -2.5959 2.2856 1.1623 -1.0947 0.6912 -0.4448 -0.1932 1.0751 0.5892 -0.726 -0.1971 0.7291 0.042 0.5468 -0.5884 -0.6105 0.3088 -0.2722 0.3299 0.2177 0.2465 -0.6492 -0.7395 1.5037 -1.4147 -1.4807 1.1255 0.7336 1.434 0.6736 0.9288 0.5052 -1.1477 -0.9962 1.0608 0.74 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C3506900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.5961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.733 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411978087333494757 10922523 26 18413108351090465245 1100329 8 16609418581487255883 11471102 20 18272645745126972068 11578080 2 14853547332738219430 12236239 1 16486978426870233815 12500047 106 18410569595700155911 12507560 40 18413673508678130045 13296908 3 18412826880361365926 13544592 145 18267029349453765126 13675066 3 18343018899935453008 15196674 1 18413107247347082542 15219456 202 18412544323047511470 15375358 24 18413384341562711246 15653759 3 18334015016484972891 16945 1 18268992166386933359 17804303 29 18335428984317541807 18186145 218 18188769444477309358 19049666 15 18410576167242945851 200 152 17774432889139802183 20279233 1 18410292540535151102 20510252 161 18411140251410482025 20645477 70 17774719766879319006 21065199 12 18411140246609209755 23402539 116 18338507664526299375 23559900 14 18268427945877936654 25 1 18266173933659890639 296302 2 18201718470464441164 495365 180 17702645688656642746 5104073 3 18411698764361948250 69090 78 18342737472578357807 77492 1 16415759747266636734 81228 2 17841449037501597616 8809292 202 18409451362473518882 9709674 26 18412547638694036574 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 343.52 8.36 2.22 0.88 1.46 0.15 0 1.06 0.73 -0.9 0.23 -0.28 -0.1 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.541 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 12 9 15 6 3 2 13 10 14 11 5 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.27 11 0.28 12 0.54 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 26 0.36 27 0.36 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 4 0.05 5 -0.99 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 9 cation 1 9 donor 3 4 6 16 cation 3 4 7 15 cation 3 7 8 19 cation 5 1 10 11 12 13 rings 5 4 6 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 4 0 0 0 0 0 1 3