6218879 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 50 17 17 16 8 8 8 7 7 6 6 6 6 6 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 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 19 20 20 20 21 21 22 22 23 23 25 25 26 27 28 29 29 30 30 31 32 32 32 27 28 15 18 10 20 11 32 24 16 18 23 24 42 12 13 17 11 14 12 33 14 34 35 16 21 22 19 36 19 37 24 38 39 25 40 26 41 27 28 26 43 44 29 30 31 45 31 46 47 48 49 50 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 17 9 36 19 37 18 2 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 50 -7.2493 -5.4537 6.0829 -2.2156 -0.7627 -4.6535 6.2319 -5.1419 1.8701 -0.8684 -0.1391 1.2399 1.1606 -0.2185 7.6413 7.5209 3.3279 5.401 4.0057 -2.975 8.8811 8.6841 -6.4784 -4.3531 10.0165 9.9216 -7.5212 -6.727 -8.8385 -8.0444 -9.1001 -1.2452 1.801 1.6267 -0.7425 3.8673 3.4576 -2.5321 -3.0734 8.9629 8.6213 -4.7787 10.986 10.8156 -9.6729 -8.2659 -10.1258 -0.4177 -1.7222 -1.9873 -0.0379 -1.837 -2.1088 1.3451 3.1772 1.4301 0.4072 -0.7774 0.9036 1.207 2.1262 1.9734 -0.0177 0.135 -1.4657 -0.0988 0.7421 -0.5564 -0.4141 0.1499 -2.1235 0.6334 -0.9525 0.3585 -1.3757 -0.015 -0.6387 -1.4338 -0.8095 -1.6048 -1.2926 2.9713 2.6939 -0.8484 -0.5829 1.6351 -1.3108 -0.7013 -0.0714 -3.1856 1.6968 -1.543 -1.8655 0.5504 -0.5712 -1.9805 -1.4256 2.7359 3.8951 2.1668 2.5059 -2.328 0.437 0.7652 -0.7376 -0.1707 -0.1103 0.4778 0.3355 0.6188 -0.1356 -0.2781 1.088 1.2306 0.0754 -0.1925 0.185 0.2121 0.385 0.9359 0.0318 -0.5151 0.0472 0.3469 -0.29 -0.5602 0.908 -1.2307 0.4824 -1.6562 -0.7997 -2.0639 -0.8683 1.608 1.8548 -0.1247 0.6611 0.4024 2.0042 0.2416 -0.728 1.0413 -0.3292 -0.8086 1.1371 -2.652 -1.1311 -2.7408 -2.4023 -2.0834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005EE47F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.0108 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12751242497606938507 10076449 9 18040714770785038821 10162869 55 18259705606566437332 10190206 1 16298381327978392741 10299344 5 18131915965937363986 10533779 47 13182754657632356772 11061554 47 11530480060900648974 11135609 99 17774718779153080039 11135926 11 17603874377374795011 11181472 205 11097855160932383786 11273773 42 10881399846899756297 11497681 19 18410573942913967198 11672396 167 17969216752028161938 12082328 90 17821445729783912063 12522641 24 17774718770996078488 12539745 222 17560805394634551313 13974486 27 16410724894925325615 14068700 675 18060422434745688529 14118638 360 17168422659045351352 14344974 52 14418423230002895011 14428016 86 8935003672278686432 150020 25 16660647379610123252 15198563 99 17386001724251376684 15247644 1 17346599681609365359 155225 1 11530476732152826791 15690457 1 18273495667884424082 15706992 2 8358257085432822803 15776043 110 13901909990656122786 1818759 1 18131072636398219070 18603816 31 17703782670228521375 2026 5 18340769226621923822 21267235 1 18261115184077597985 21792938 703 18192991737207291739 21792961 116 17095243614085559793 22224240 67 11600008756492443081 232437 2 18202003235054051178 23389318 12 18333734633200147460 23576562 1 16298959791248036063 249057 3 16009039409963489826 306946 40 15936692666644238156 3178227 256 13470689260903439994 3711267 37 9007061296113334539 397638 26 12895067435797754351 3991529 128 12751232658349047746 4339292 15 18334008368651097882 44389302 135 17774723053268876262 44802255 64 15357693098721022611 4516262 110 8646501695691742409 5219985 9 18341895199189367137 54039377 194 18410856590585788639 5470011 282 17312828190799552710 57303763 39 16916778661167714574 5758199 1 9439407930303904969 5937810 71 15574984028335976031 59682541 35 14117519843868841282 5969126 39 18261107452524886317 6081469 158 17530683208813887742 9953998 17 12895348902585664797 9962374 69 18272647978705092776 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.56 37.11 2.46 1.56 27.94 1.14 -0.22 -26.29 -3.99 0.05 -1.22 -4.08 -0.03 -2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1361.736 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 86 143 73 94 134 153 141 17 113 85 138 139 37 118 29 137 13 122 34 144 117 61 105 131 18 66 33 14 123 116 67 124 107 3 74 92 125 78 101 72 57 70 154 38 106 102 27 147 47 150 136 9 114 12 22 21 129 35 99 80 120 140 15 87 146 82 55 133 48 142 32 132 46 1 145 52 88 60 79 54 51 103 96 19 26 127 71 128 119 64 77 130 121 109 62 56 108 83 68 69 75 104 84 63 50 45 23 6 148 43 30 10 100 42 81 49 11 151 149 89 98 44 152 16 110 76 53 25 115 111 5 39 90 28 58 8 31 40 7 97 93 155 36 91 135 95 20 41 59 65 112 24 4 126 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.18 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.04 16 0.23 17 -0.18 18 0.33 19 -0.11 2 -0.18 20 0.34 21 -0.15 22 -0.15 23 0.12 24 0.57 25 -0.15 26 -0.15 27 0.18 28 0.18 29 -0.15 3 -0.08 30 -0.15 31 -0.15 32 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.55 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 3 7 15 16 18 rings 6 15 16 21 22 25 26 rings 6 23 27 28 29 30 31 rings 6 9 10 11 12 13 14 rings 32 0 0 0 1 1 0 0 1 2