51361205 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 7 36 16 9 10 28 8 16 29 11 13 30 9 12 8 9 25 26 27 12 17 15 16 18 14 19 15 20 31 21 32 22 33 23 34 24 35 22 37 38 24 39 40 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 7 1 8 9 25 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 -1.2451 1.095 -3.6115 0.6721 3.8816 -3.8524 -1.5046 -0.7558 -2.9972 -4.9524 2.9351 -5.0773 5.1296 4.9637 3.574 1.541 -6.0337 -6.3491 6.3798 6.0997 -7.2922 -7.4494 7.4923 7.3568 -1.145 -0.9717 -1.0479 -3.1601 1.0525 3.6948 3.1167 -5.9092 -6.4817 6.4863 6.0084 -1.4944 -8.1641 -8.4403 8.4782 8.2366 -1.7563 1.7894 0.8889 -0.4622 1.2918 -1.2777 -0.474 -0.3371 -0.3247 0.7069 0.3367 -0.6535 0.7153 -0.654 -0.8782 0.6178 1.5887 -1.183 1.2955 -1.4871 1.0445 -0.3164 0.4495 -0.9207 0.2711 0.6278 -1.1312 1.7659 -1.4003 2.2781 -1.8383 2.6445 -2.2389 2.3621 -2.5568 -2.4326 1.694 -0.71 0.8683 -1.5584 1.0629 -0.2898 0.4463 -0.6481 0.0128 0.0133 0.4915 -0.8343 0.3091 0.2243 -0.2451 -0.0438 0.0879 -0.1306 -0.3394 -0.3817 0.2349 -0.32 0.3303 -0.1064 -0.0423 -0.3151 0.3491 0.1344 1.2106 -1.3064 -1.531 0.6702 -0.7137 0.1314 -0.5361 0.4469 -0.5331 0.4977 -0.2722 0.4097 -0.0453 -0.5269 0.5344 0.1539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB5B500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.1713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.098 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18337952282131738789 102385 1 15578620004991649167 10299344 5 18187085053194038078 10670039 82 18409161083647905585 10968037 39 10592043553587531409 11315181 36 17917996083961062281 11719270 70 17847062160362733614 12091667 2 18413671323193994995 12166972 35 18343584074946210825 12236239 1 18272369775913310294 12516196 113 18273777151234869528 13533116 47 17895187745766442946 13885169 127 18409729534821092429 13914758 101 18411420583530363457 13968360 50 16845294908192012095 14123256 10 12247679370177191605 14251764 18 18410293618408256276 14251764 46 18410855460133443042 14347424 109 18411131438586035512 14856354 85 13984669148599226771 14933364 13 18412826884498012576 15183329 4 18187363216270883467 15461852 350 17203324542176068949 15537594 2 15574708119030082666 15849732 13 18202563986136977236 16120349 18 18337387244839756684 18681886 176 18272080635031789419 19489759 90 18412827988974390897 20157964 124 17917715682367771782 20281389 69 18409166610294719877 21095086 128 12251904802332731153 21130935 74 18413109446276120314 21150785 3 15985101920597722757 21315763 28 18413388739213602961 21344244 181 12973879270306443224 21521721 280 8214135261938326780 22224240 67 18040714779522919698 23035841 295 8142086455187325125 23402539 116 18413387649030388333 23536379 177 18341895190498770219 23559900 14 18339356491534133257 3004659 81 18259984881581356848 335352 9 18333734632667436510 4073 2 18114185301963864890 4325135 7 9511460026393115592 5385378 56 17604148117094533715 59682541 35 12103554299450471422 59755656 215 18041279880980733955 59755656 520 18040712593711944851 6138700 20 18408041801878970921 6441014 3 16619292256573733846 99344 41 18342737395089611535 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 462.25 24.87 1.55 0.74 0.51 0.11 -0.01 1.12 -0.92 0.01 -0.09 0.07 -0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.589 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.2 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 24 38 3 43 73 59 62 69 40 30 70 47 48 27 78 61 16 74 35 76 34 32 56 82 52 9 33 68 67 54 37 25 55 51 65 17 72 81 6 53 23 45 8 36 41 42 29 4 79 80 71 26 75 60 28 7 44 77 31 39 12 57 58 15 64 22 50 14 49 63 13 5 21 46 20 1 19 11 66 18 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.68 10 -0.15 11 -0.24 12 0.23 13 -0.15 15 -0.15 16 0.71 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 28 0.27 29 0.37 3 0.03 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 5 0.03 6 -0.57 7 0.46 8 0.3 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 3 3 6 9 cation 5 3 6 9 10 12 rings 5 5 11 13 14 15 rings 6 10 12 17 18 21 22 rings 6 13 14 19 20 23 24 rings 24 1 0 1 0 0 0 0 1 11