5318820 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 22 22 22 23 23 23 13 14 14 16 10 31 11 32 12 33 15 34 19 22 20 23 21 37 11 12 24 13 25 14 26 15 27 28 29 30 17 18 20 35 19 36 21 21 38 39 40 41 42 43 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 1 1 1 2 1 1 2 1 1 1 1 1 1 10 3 11 12 24 1 1 11 4 10 13 25 1 1 12 5 14 10 26 2 1 13 1 11 15 27 1 1 14 1 2 12 28 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 1.3793 0.3477 5.1174 4.7864 2.7573 0.8965 -3.7791 -3.1884 -4.7775 3.9226 3.7799 2.7262 2.4006 1.4047 2.1912 -0.9236 -1.4165 -1.7145 -3.0109 -2.7129 -3.5102 -3.703 -2.973 4.0516 3.9424 2.7886 2.2685 1.2792 2.2514 2.9225 5.8552 4.6457 2.7045 0.256 -0.8118 -1.323 -4.9676 -4.0198 -4.3757 -2.6845 -3.4415 -1.9015 -3.4272 0.599 -1.4109 -1.0585 1.4234 -2.7848 3.0893 0.5838 -0.9974 0.1997 -0.6984 0.8225 -1.3932 1.2591 -0.8163 2.7615 -1.0111 -1.2082 -0.4106 -0.003 -0.8007 -0.1982 2.0036 0.0495 -1.0398 1.1624 -1.3145 1.0106 -1.0666 3.064 3.3365 -0.5913 1.1333 -2.8762 2.567 -1.6934 -0.2598 -0.0521 2.4821 2.3203 2.3137 -0.2395 0.1944 0.984 -0.2599 -0.8429 -0.6431 0.8014 -0.2821 0.799 -2.1542 2.328 0.4007 0.0522 -0.0093 -0.5981 0.49 -0.0904 0.3288 -0.5342 0.7519 -1.5089 -1.1944 1.0665 0.0934 -2.2668 3.2723 1.0867 -1.0395 -1.6899 1.5519 0.9712 -0.7219 0.9039 -0.2152 1.7189 0.6846 0.2863 1.5131 -2.5115 1.3207 -1.3346 -3.0686 -2.5211 4.217 3.4428 2.9278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005128A400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.189 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17749105621250265219 11640471 11 17346330335345192091 12236239 1 17275387603348836807 12507557 5 18343301504409447899 12633257 1 18264512704581586915 13134695 92 18341892961785147174 13402501 40 18261662706123669213 13583140 156 18407760352324508503 14790565 3 17980489176615839056 15081414 286 18271809060160930660 15295992 7 18333449824822562013 15653759 3 17675923226505697510 17349148 13 17275381018916059038 17357779 13 18342172216163915844 17980427 23 16630524059718121776 1813 80 17558008147022991966 18186145 218 18272082803352262766 18219364 16 18337951306672255521 19049666 15 18040993982224475775 192875 21 16988554736451076681 20511986 3 17275101695754822393 20554085 129 16951945316484814957 20600515 1 16588298380398852268 20645477 70 18272649026598368870 21033648 29 18260821600976065485 21792961 116 18187373074170809254 221357 26 18268411474319745557 23175994 123 18338526252611818014 23402539 116 15410885254251775647 23503958 8 15936406779586062416 23557571 272 17458351805551189606 23559900 14 17386285360097776526 23598288 3 16702314425423301515 23598291 2 17346602941383501606 2838139 119 17984141462248591553 3268164 11 14692566607218248281 3472631 163 15123520185335295483 350125 39 17836928167731640982 4409770 3 15107796859752342951 474 4 18201440345551711090 57100710 210 14117504429062411085 602551 16 16515406291421651282 6049 1 18113626719622424295 633830 44 17560819700922745830 7615 1 17203326697775053115 90127 26 18113617902397444164 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.51 9.54 2.42 2.11 3.12 1.39 1.2 0.86 -0.17 1.52 -0.01 -3.4 0.21 2.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 877.887 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 6 60 56 29 79 85 7 93 17 73 12 86 53 84 31 10 95 96 62 49 83 39 51 13 87 19 34 18 75 5 54 66 57 70 72 47 82 78 36 80 67 52 94 2 22 90 42 77 21 33 46 23 44 61 74 68 9 30 92 32 4 48 81 38 25 26 16 24 35 76 41 11 88 91 69 45 3 89 55 71 8 58 15 27 63 14 59 43 40 50 64 65 37 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 3 -0.68 31 0.4 32 0.4 33 0.4 34 0.4 35 0.15 36 0.15 37 0.45 4 -0.68 5 -0.68 6 -0.68 7 -0.36 8 -0.36 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 23 5 5 0 0 0 0 0 1 2