15051720 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 53 54 55 56 57 58 59 60 61 62 63 8 8 8 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 24 25 25 26 27 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 11 15 15 42 21 28 20 22 29 27 31 27 32 28 29 13 14 20 16 19 28 49 50 14 15 35 16 36 17 37 38 18 21 39 19 22 23 24 40 41 26 25 43 44 45 46 26 27 47 48 30 51 52 53 33 54 55 34 56 57 58 59 60 61 62 63 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 10 14 15 35 3 1 14 10 13 16 36 3 1 15 1 2 13 17 3 1 17 15 18 21 39 3 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 53 54 55 56 57 58 59 60 61 62 63 -1.1793 -3.279 -3.4483 -3.7688 0.4222 4.4494 4.9948 -3.9703 1.025 -2.7016 -0.0087 -5.5769 -2.2631 -1.3623 -2.0192 -0.2279 -1.3292 0.1494 0.7631 -3.6848 -2.1025 0.9219 2.1137 -4.6923 2.8613 2.2681 4.2997 -4.3015 0.5348 -0.0409 3.7648 6.3867 3.9788 7.0229 -2.7641 -1.173 0.6718 -0.4757 -1.3536 -1.7507 -2.0347 -3.8358 2.5842 -4.4764 -5.6869 -4.6738 2.8517 4.7466 -6.3335 -5.8019 -1.1182 0.1391 0.4486 4.1558 2.6877 6.8454 6.5485 3.472 5.0466 3.5993 8.0972 6.8671 6.5649 1.0158 0.0814 -1.7155 3.527 -2.8421 1.2642 0.1768 -2.7556 -3.6894 2.7562 1.4636 -2.3897 1.4377 2.615 0.4362 2.7552 -0.888 -0.6721 0.5247 3.4304 -1.5891 -1.6309 0.7596 4.0707 -0.1939 -1.3894 0.0607 -2.3248 -3.8359 -5.1259 1.2071 0.4225 2.51 0.5277 1.0393 3.0509 3.1146 3.5071 -1.559 -2.6022 -1.029 0.8782 1.6841 3.8584 3.6837 5.1534 -2.1439 -0.7725 -2.8107 -2.018 -5.0191 -5.9149 -5.4086 0.375 1.0714 -0.399 1.359 2.4976 2.6902 3.3533 0.7153 -0.3948 1.3383 -2.1415 -1.6981 0.0582 1.5619 0.6908 1.2752 -0.7567 2.0446 -1.4064 -0.3655 -1.4998 0.4408 0.0001 0.1309 -1.1158 -0.8437 -0.661 -0.3525 -0.7825 0.3401 0.4651 0.3181 -0.4883 -0.5756 0.2 0.5962 0.5 0.9451 -0.2946 0.2099 2.5202 -0.6031 3.2608 -1.9729 0.8702 1.1013 -0.3315 -1.6027 -1.5338 0.6474 1.4051 -1.7142 -0.8165 -1.6267 -0.3378 -0.4249 1.119 1.0579 0.9694 -0.4759 0.3561 -0.5258 1.1452 3.1161 2.3835 -0.0421 -0.059 4.2298 3.4232 2.6743 -1.8919 -2.5421 -2.5493 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABC800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.7083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18266744572032617700 10906281 52 18188202109826645743 1100329 8 17974854178805678847 11578080 2 18126586534514793235 12160290 23 18044071648910544102 12390115 104 18339653260873514956 12633257 1 17900526883503794754 12788726 201 18119553138799088005 12930653 34 18411420579409592655 13140716 1 18264478486840987106 140371 6 18260556645182254759 14114211 68 18196104239739860740 14117953 113 18338241591302929399 14178342 30 18334857182330904933 14790565 3 18335710416614228964 14955137 171 17975707391291743635 15297060 5 18339655438638491260 15775530 1 18124325904143540719 15927050 60 18194406589517760407 21033648 29 18200581588574513424 21796203 349 17538885707017244115 283562 15 18409167731708516971 392239 28 18125702720196931721 469060 322 17822013128933373801 5081480 168 17059787723377363992 5104073 3 18334845092572908888 5252454 2 18196083353192762812 5265222 85 18268723856672012718 57527293 21 17386003906500339460 6004065 56 18051681442217752743 653340 110 18410849984430040241 9896288 288 18341343210092263399 9981440 41 18053911087930054267 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.94 11.32 5.61 1.96 11.01 3.25 -1.08 -5.33 -0.33 -6.91 -1.14 2.07 -1.15 2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 73 70 53 23 35 29 24 63 33 51 10 62 76 36 34 77 71 66 30 11 26 28 40 72 74 55 59 64 5 37 17 75 19 38 45 39 56 65 50 41 6 57 54 42 25 32 3 60 1 14 18 20 46 61 49 12 9 43 47 8 69 44 58 15 27 31 68 4 7 16 48 67 52 21 13 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.68 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 -0.14 26 -0.15 27 0.7 28 0.78 29 0.66 3 -0.43 30 0.06 31 0.28 32 0.28 35 0.1 36 0.1 4 -0.57 42 0.4 43 0.15 47 0.15 49 0.37 5 -0.23 50 0.37 6 -0.56 7 -0.56 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 25 26 rings 7 1 10 11 13 14 15 16 rings 34 4 0 4 0 0 0 0 1 2