54703200 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 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 14 14 15 16 18 19 20 20 20 12 13 17 17 17 16 27 18 10 18 22 13 15 10 11 13 12 14 17 16 15 21 20 19 19 23 24 25 26 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 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 -0.6328 2.7803 0.899 0.8977 -3.6882 -3.5144 -1.5218 2.0049 0.5332 -0.875 1.6547 -1.6264 0.7906 2.9274 3.0356 -3.0444 1.557 -2.906 -3.6726 4.4013 3.8218 -0.9623 -4.755 4.9526 4.3458 4.9589 -4.6464 2.6044 -2.6551 -2.5537 -2.5551 2.4307 -2.3303 -1.1692 2.2516 0.2945 0.0607 -0.5609 1.2185 1.6624 0.0011 1.3801 1.2175 -2.0542 -1.2615 0.0304 1.9883 -0.6141 -2.0148 -0.0408 1.6809 3.082 1.6777 2.2616 0.0028 0.0008 1.0861 -1.0826 0 -0.0029 -0.0006 0.0009 0.001 0.0006 -0.0001 0.0009 0.0015 -0.0013 -0.001 0 0.0011 -0.0013 -0.0011 -0.0047 -0.0026 -0.0011 -0.002 -0.8991 -0.0024 0.8848 -0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342B46000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.3286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.666 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16897365915664410210 10608611 8 18410009905869927653 10616163 171 18411420643728366685 10967382 1 18410575101885243557 1100329 8 18120935010166830995 11578080 2 16952519196660376494 11680986 33 18338519633908959161 12382932 28 18411980239243842617 12553582 1 17833265324731658314 12839892 36 18338216246504860098 13140716 1 18337395920404260099 13380535 21 18410862035950211625 13380535 76 18335701684449148520 14178342 30 18410846676994427593 14223421 5 18410012104776859301 14787075 74 17770779323105836872 14790565 3 18122073257989364805 15042514 8 17833269001677201562 15196674 1 18410574015580452928 15442244 35 18195528095245667649 15536298 74 18342458110508694180 16945 1 18338798888324488576 193761 8 18338517417674276804 19591789 44 18267867366361093972 20028762 73 17480868949048410574 20510252 161 18127696134710017880 20645477 70 18339918204478769125 20739085 24 17761524420571986153 20905425 154 18413111645214297806 21267235 1 18338244850427842691 21421861 104 18042400227420776728 21501502 16 18411415081772072573 21650355 55 17109578793433418090 221490 88 18409739443236992642 23184049 29 18193837041903527047 2334 1 18410855507388671781 23366157 5 18113621136618717530 23402539 116 18198336458755250788 23463225 33 18410572855585699276 23558518 356 18261399953246381355 23559900 14 18269550542780465522 2748010 2 18338800129628007516 2871803 45 18338793545770054119 3312278 4 18413392050887011657 335352 9 18122624955180361013 34934 24 18412258441745656429 43471831 8 18336542811134469562 4409770 3 13226892795783483573 474229 33 18194118744893325512 5104073 3 18410573985167581680 58051976 378 18339922726710125085 6138700 20 18338805516598288670 7364860 26 18341049601854040508 74978 22 18266741281744166865 7832392 63 18339360756199079593 81228 2 17263005749457804298 9709674 26 18340488863777362167 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 371.92 6.55 3.42 0.67 0.47 1.09 0 -1.56 -0.01 -0.46 0 -0.07 0.18 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 822.023 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.06 11 -0.14 12 -0.01 13 0.3 14 -0.15 15 0.17 16 0.12 17 1.16 18 0.62 19 -0.14 2 -0.34 20 0.14 21 0.15 22 0.37 23 0.15 27 0.45 3 -0.34 4 -0.34 5 -0.53 6 -0.57 7 -0.49 8 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 9 10 12 13 rings 6 7 10 12 16 18 19 rings 6 8 9 11 13 14 15 rings 20 0 0 0 0 0 0 0 1 44