60336500 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 13 16 14 6 6 7 11 14 25 8 13 26 9 27 28 10 29 30 12 31 32 12 33 34 35 36 15 17 18 37 18 19 20 21 38 22 39 40 23 41 24 42 43 44 45 25 46 25 47 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 7 5 8 13 26 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 -0.0362 -1.5089 5.0248 4.6162 -2.1224 4.236 -1.7422 -2.8957 -3.6667 -4.8017 -3.5229 -4.3571 -0.9922 -1.222 -1.0725 0.4999 0.189 -0.1036 1.5685 1.0845 0.6347 2.9187 2.4254 1.9755 2.8709 -1.0354 -2.4627 -3.5819 -2.9871 -4.1145 -5.4906 -5.3805 -3.927 -3.5578 -3.8088 -5.2606 -1.744 0.1246 1.2811 1.6927 0.7516 -0.0554 3.2526 3.6794 2.8477 3.0942 2.2868 -2.1436 2.4993 0.6216 1.9574 0.6532 1.3194 -0.3891 -0.9356 0.1536 0.7644 0.7479 1.5595 -1.55 1.5992 -2.1548 -3.1384 1.5268 -3.1865 -3.9279 0.7574 2.2276 -3.1985 0.6888 2.1589 1.3894 0.0871 -1.6132 -1.5547 0.9361 -0.3013 -0.0297 1.431 -0.2563 1.2537 2.4541 1.9097 -1.8891 -3.8772 -4.1849 -4.8761 0.2158 2.8293 -2.9526 -3.8292 -2.2643 0.0799 2.7175 0.6119 -1.8129 -0.1681 1.5253 -0.4954 0.514 0.4934 1.3593 2.1075 1.2896 -0.9209 0.0653 -0.1497 -1.0241 -1.3826 -0.143 -0.6264 -1.3782 0.4854 -1.3694 0.4943 0.5147 -0.9916 0.8723 0.1293 1.1843 2.1086 0.7678 2.465 3.0002 0.9749 1.9408 -1.0862 -1.8929 0.3848 -0.4489 -2.1864 -2.1773 1.5119 -0.0508 -2.2507 1.0802 -0.4991 0.9849 1.0819 -1.5945 1.7512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0398A97400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.8441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18130514131540478257 11578080 2 14115813251367049417 12035759 4 18127391549189390999 12166972 35 12391520788980682576 12422481 6 18116131325996769642 12592029 89 18409740573050359371 12633257 1 18270676605801659408 12788726 201 17548990304327282495 12839892 36 18191603049763262603 13004483 165 17121689316506514335 13140716 1 18265624366983254197 14022349 108 18339364050360004267 15420108 30 18201444653625766623 1813 80 12035726475247207353 20600515 1 18199761395465262708 20905425 154 18190191083042471055 21421861 104 17983873176382840681 21731228 192 18341058526585130515 22182313 1 17823137814076602437 23419403 2 17826504475282585527 23558518 356 17910953874402714285 23559900 14 17460893795194472503 23728640 28 18192140714679436674 3027735 51 18052511533908146950 3298306 158 18336261254395202804 465052 167 17170698824113607097 5265222 85 18262811773917302940 58807428 26 18410575119112650658 5895379 119 15762210873836949913 81228 2 17405720649625882319 9862522 239 18262503866814955965 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.05 7.68 4.32 1.59 0.07 4.22 -0.05 -4.4 -3.48 3.66 0.14 -0.83 -0.21 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1020.912 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 78 52 71 79 11 105 98 42 60 6 53 70 34 73 86 57 104 7 106 92 12 80 58 99 87 89 90 97 95 4 51 67 31 40 50 28 59 93 109 35 55 17 24 81 91 43 21 30 77 33 101 41 54 66 63 61 102 72 25 29 37 2 76 47 74 49 27 46 88 13 10 64 69 48 20 26 85 94 68 56 84 36 3 22 100 16 65 75 45 18 14 96 103 19 8 83 108 32 62 39 44 15 82 23 9 38 107 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.28 11 0.3 13 -0.04 14 0.54 15 -0.15 16 -0.04 17 0.09 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 0.13 3 -0.52 37 0.15 38 0.15 4 -0.52 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.66 6 0.91 7 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 13 15 16 18 rings 6 17 20 21 23 24 25 rings 7 5 7 8 9 10 11 12 rings 25 1 0 1 0 0 0 0 1 1