51572813 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 47 48 49 50 51 52 16 8 8 8 8 7 7 6 6 6 6 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 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 14 15 15 16 16 17 17 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 8 12 13 22 11 18 26 29 10 11 14 18 23 42 9 13 31 11 32 33 12 15 16 17 18 34 35 19 36 20 37 21 38 20 39 40 22 41 43 24 25 27 44 28 45 27 28 46 47 30 48 49 50 51 52 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 1 9 13 31 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 47 48 49 50 51 52 4.2569 5.2395 1.6579 -1.0885 -7.4887 1.1862 -2.401 4.3286 2.9834 1.5715 1.8981 2.9121 5.4245 -0.0643 0.5745 3.221 6.6141 -1.2265 0.8975 2.221 7.1977 6.3229 -3.6944 -4.7681 -3.8959 -6.2445 -6.0431 -5.1709 -7.5674 -8.8537 4.6411 2.6633 3.0821 -0.0125 -0.2085 -0.474 4.2457 7.0129 0.113 2.4743 8.1381 -2.3466 6.3252 -4.6249 -3.1166 -6.8757 -5.291 -7.557 -6.7383 -8.9522 -8.8849 -9.7195 -0.5123 -0.0754 2.6001 1.2836 0.2743 0.3311 0.163 0.9892 1.4047 -0.9726 1.5051 -1.4164 0.868 0.44 -1.8602 -2.7044 1.5302 0.6923 -3.1323 -3.5514 0.9567 -0.0148 0.1915 -0.3925 0.8033 0.2474 -0.3646 0.8314 0.2801 -0.3952 1.783 0.7494 2.3962 1.2912 -0.4618 -1.5869 -3.071 2.3266 -3.7933 -4.5429 1.2187 -0.2979 -0.7126 -0.8727 1.2816 -0.8214 1.3417 1.3159 -0.2746 -0.3992 -1.4285 0.1184 -1.4661 1.5865 -1.3969 0.099 0.7596 -1.1602 -1.4949 -0.4172 0.1759 -0.6979 -0.8811 -0.7011 0.626 -1.9101 -0.2501 -0.2302 0.8217 -0.9667 0.2248 0.2421 1.9767 2.4045 -0.9213 -1.5936 0.3159 0.2084 -1.0288 0.8808 2.1843 2.61 -1.1086 0.995 0.6389 -2.5987 -2.5162 -0.2231 -0.2406 0.2099 0.5815 0.6052 2.4394 -2.4006 3.229 -2.5582 0.8923 -1.5569 1.8319 2.5411 2.6414 3.6992 2.2485 2.1793 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312F04D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.682 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18340199787483692693 10693767 8 7925639907985685432 10906281 52 18268988864564768748 11135609 99 14996005454154672552 11479125 193 15192157379114544146 11607047 141 17058950856697726895 12035758 1 18187355550260642380 12236239 1 17704352165052153325 12596602 18 17632293467065334919 13540713 4 17973148540308015780 13692114 37 18127675239942296222 13751561 76 18041001700476380234 13782708 43 16226340291534918521 14251757 52 16056879130564698955 14394314 77 18060139826198265969 14849402 71 18200024196119485944 15347590 135 18412546500891583857 1577012 14 16702020860108235005 15849732 13 12901543537995206216 16994733 274 16486964150757593186 17852330 53 18192437377119248257 19377110 9 18342448218940490161 1979834 28 18335141964590929718 2026 5 15574705881521277865 20511986 3 18059849529120910429 21130935 74 17060344020035573583 21304304 249 16515401859089339610 21623969 137 18186799171121893935 21641784 216 12247131882639260826 21781051 124 17821739312637953146 21781055 127 17989209266376182128 22149856 69 18261970539746821305 22224240 67 18340194280781756716 22956985 138 17389650900998186970 23576562 1 10663518427647645841 24771293 8 18272362127115094284 3178227 256 18260267477439121028 4093350 32 17346322574698426430 4340502 62 18413384341752699990 465052 167 17168140144212080660 5104073 3 18191584155890611305 5385378 56 18341607093305410082 54076057 255 15339116836019805034 5718773 13 15719396157381106385 5758199 1 18272647978494122036 58260988 521 17894905214354188842 9689198 14 16128374908394042264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 21.75 2.51 2.11 31.59 2.47 0.89 -7.6 17.77 -3.77 0.23 1.13 -0.44 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.252 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 26 19 13 36 27 41 38 7 30 12 23 14 28 29 22 17 9 6 40 2 32 31 18 37 11 35 24 16 8 34 3 5 25 39 10 4 33 21 20 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.33 10 0.12 11 0.57 12 0.1 13 -0.04 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.01 23 0.12 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.48 7 -0.55 8 0.41 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 13 17 21 22 rings 6 10 12 15 16 19 20 rings 6 23 24 25 26 27 28 rings 7 1 6 8 9 10 11 12 rings 30 1 1 0 0 0 0 0 1 6