3014259 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 8 8 8 8 8 7 7 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 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 22 17 44 6 6 7 7 20 21 9 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 16 33 34 15 35 36 19 37 38 17 18 20 21 39 40 41 42 22 22 43 1 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 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 44 -1.5225 -4.8287 -3.9552 -3.4411 -5.1951 -4.103 -4.0439 3.5428 2.411 4.9373 1.0148 6.0289 -0.111 7.4218 8.5531 -1.4945 -2.1447 -2.124 9.9354 -3.4243 -3.4036 -4.0536 3.4554 3.4193 2.5234 2.5041 5.0235 5.0752 0.922 0.9039 5.9583 5.8767 0.0076 -0.0079 7.5627 7.4891 8.5203 8.3945 -1.5972 10.0161 10.7028 10.1453 -5.0518 -2.086 -2.2856 -2.8156 -2.7777 3.6481 2.583 -2.2817 2.5841 0.16 0.1267 0.0936 0.1182 0.1064 0.0958 0.0011 0.0402 0.0998 -1.0962 1.3191 -0.1357 -1.0727 1.3425 0.1465 1.0751 -0.6833 -0.7654 0.9959 -0.8191 0.9438 -0.7548 1.0031 1.0307 -0.7294 -0.7747 0.9651 0.8205 -0.9331 0.9943 -0.7502 2.2392 -1.0997 -0.0981 0.6572 0.142 -3.0317 -0.6712 -0.4229 1.5906 0.0515 0.8316 0.4488 0.3325 0.113 -0.919 -0.5138 -0.2871 0.56 -1.3282 -0.0654 0.9641 -0.728 -0.4234 -0.4777 0.3543 0.1315 0.0772 0.3818 0.7116 0.804 -1.5476 -1.5817 -1.1156 -1.1926 0.3714 0.3525 1.1459 1.2535 -1.9858 -1.9917 -0.7814 -0.6368 1.5033 1.7074 -0.7207 -0.158 1.1336 -0.3705 0.8153 -0.4111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DFE7300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.9263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18113336419601022934 10319926 262 18342163484790581632 10411042 1 18124031493500541159 11315181 36 18259983799339002796 11545043 162 18343580763589144368 12091667 2 18060132146553517180 12616971 3 16950575371797978788 13140716 1 18194985135056472641 14251764 18 17967533506909379174 14844126 61 18336271232100480579 14933364 13 18342736330839366712 15183329 4 16950556697934401002 15326921 28 17900523593807538876 15461852 350 17418083339330701484 15716309 27 17240482503561843508 17093844 174 18412541007596593984 17780758 139 18334011692096013220 17844677 252 18340773740695290120 21033648 29 17632281377085851008 21130935 74 18408036296390768050 21150785 3 10375861988545429484 220451 1 17894912898287772490 22288116 15 10375860901597132184 23081809 10 17821736052947205812 23466295 7 14997713098565003491 23522609 53 17677919893380049492 23559900 14 17898287457807179309 312425 54 18261393304848296130 3663271 9 18333445440251498128 4073 2 18336270068264660650 484985 159 16733280044342048371 4938544 92 18336261254379794356 5104073 3 18338240362609577058 5364581 5 18270113655859021576 58260988 114 16443644492293141467 5969126 39 18130497639694204519 9953998 17 18408041801541614232 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.44 22.38 2.79 1 70.38 0.52 0.03 0.02 7.18 -8.89 0.66 -0.12 -0.22 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 828.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 81 93 22 43 98 79 1 21 38 94 53 60 64 71 6 9 86 52 97 4 92 75 3 7 11 42 83 29 10 18 33 88 5 70 62 96 67 30 54 14 74 28 19 84 48 58 17 44 12 37 87 77 56 23 51 47 80 57 35 69 63 25 89 27 72 16 73 40 78 61 8 24 50 66 31 68 85 41 65 90 13 15 36 39 59 20 49 32 95 55 76 82 34 26 46 45 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 13 0.14 16 -0.14 17 0.08 18 -0.15 2 -0.52 20 0.13 21 0.13 22 -0.15 3 -0.52 39 0.15 4 -0.52 43 0.15 44 0.45 5 -0.52 6 0.91 7 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 16 17 18 20 21 22 rings 22 0 0 0 0 0 0 0 1 6