56446153 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 10 1 1 1 1 1 2 3 3 6 7 8 8 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 25 25 26 26 27 28 28 28 4 5 9 19 17 18 24 10 10 13 15 17 16 40 24 12 13 16 29 14 30 31 32 33 15 34 35 36 37 38 39 18 20 21 22 23 41 25 42 26 43 24 44 27 45 27 46 28 47 48 49 2 2 1 1 2 1 1 1 2 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 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 11 12 13 16 29 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 -2.317 4.9448 3.1118 -2.6239 -2.1433 2.5644 2.0692 2.6241 -0.9613 2.5751 0.4802 0.4976 1.2647 1.9279 2.6831 -0.9524 3.8079 3.7104 -3.5952 4.1263 -3.8635 -4.3334 3.7596 3.1458 -4.8701 -5.3399 -5.6084 -6.6847 0.9843 0.0154 -0.0779 1.2739 0.7869 1.9117 2.4539 3.7207 2.2346 -1.3878 -1.5651 -0.3934 4.6304 -3.2961 -4.1395 3.9257 -5.0699 -5.9089 -7.6386 -6.7975 -6.4541 0.9342 -1.8138 0.8636 0.3105 2.3716 4.3172 2.7377 -2.0667 0.1686 3.0966 -1.8074 -3.3136 -1.5164 -3.8551 -3.5058 -1.2928 -1.3458 0.0997 0.5003 0.8788 1.325 -0.6679 2.2069 2.1447 0.9815 -1.0113 -0.1866 -0.5538 -1.2961 -3.5078 -3.8563 -0.4496 -2.0055 -4.9416 -3.4254 -3.8455 -4.012 -1.5407 -1.759 0.7102 0.5357 2.2353 -1.326 3.0948 1.632 -1.9235 -0.1224 -1.641 -0.1893 -1.5225 0.5665 -0.1033 -2.7957 -1.4375 -0.1602 -1.602 0.4369 -0.8333 -0.4978 -0.757 -1.0646 0.5292 -1.0965 0.183 -0.6466 0.6083 0.8478 -0.3813 1.9024 0.7113 -0.5714 1.5785 0.349 1.6136 0.331 1.4235 2.3885 -1.5898 -2.0299 -0.3038 0.7525 1.388 -1.2351 -1.9582 0.1052 1.0459 0.3271 -1.4256 -0.1703 2.7946 0.8829 -1.4135 2.1722 2.461 0.1718 2.0691 2.4598 3.3953 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D4CC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.6489 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17702965724599641900 10838868 217 17548711686185066361 12422481 6 18260547857557549191 12661589 4 14420136334034337865 12925494 130 18197212539071581041 13075007 39 18113335301986418648 13398642 44 18192157207354093581 13583140 156 17605249836193113235 14251764 75 18128538356532735392 14363568 33 18408602544361893492 14849402 71 18341613750541356632 14950920 106 18340210687667792867 14955137 171 18340212869289684670 150020 26 18340198575264366664 15081414 286 18129372706155425006 151778 21 18339360867863227384 15183329 4 11169904010153250899 16126227 98 18126283292966106104 18785283 64 18410579482894459734 19377110 9 18130229358910085851 1979834 28 18336272318399885489 20465049 17 18264789777849607252 20739085 24 18340487760065413746 21049683 271 18196950881205817014 21623110 236 18338793528975326127 3178227 256 18411984629254840074 3459 110 18337110051960939393 373842 8 18198348347557821857 4015057 19 18049135806289537325 4573279 79 13970899805734634716 5081480 168 17558842693200685030 508706 21 17460859718786699349 6287921 2 18341613689842011215 960060 61 8502658107866450617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.92 12.84 4.45 1.94 15.35 0.15 -0.15 -1.49 8.6 -7.03 -1.28 1.89 -0.62 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.482 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.1 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 18 89 40 62 79 27 83 66 76 82 6 80 106 20 42 72 41 67 92 98 9 95 68 36 57 81 56 16 105 26 73 48 4 65 53 17 55 91 37 54 88 7 12 46 28 59 13 19 49 70 93 15 99 47 3 33 5 34 75 108 103 32 45 24 69 44 64 29 78 85 14 77 2 60 90 11 86 30 61 102 52 25 39 101 100 38 109 58 96 35 104 71 50 43 63 8 23 97 10 51 74 22 107 84 21 31 87 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 10 0.96 13 0.3 15 0.3 16 0.36 17 0.71 18 0.05 19 -0.01 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.22 25 -0.15 26 -0.15 27 -0.14 28 0.14 3 -0.28 4 -0.65 40 0.42 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.52 7 -0.52 8 -0.66 9 -0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 3 18 20 23 24 rings 6 19 21 22 25 26 27 rings 6 8 11 12 13 14 15 rings 28 1 0 1 0 0 0 0 1 1