2998 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 8 8 8 7 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 21 21 21 12 18 21 20 45 12 14 39 6 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 15 40 41 16 17 18 42 19 43 20 20 44 46 47 48 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 45 46 47 48 -0.2486 -4.3634 -5.811 -1.1437 4.7558 3.6055 6.0403 2.3003 7.1312 1.1697 8.4028 -0.1319 9.5004 -2.4875 -3.3693 -3.4621 -4.0958 -4.2812 -4.9151 -5.0077 -3.5888 4.438 4.9609 3.4333 3.9021 6.3924 5.8279 2.0203 2.452 6.7669 7.3584 0.991 1.4474 8.763 8.1847 10.3998 9.7655 9.1839 -0.9467 -2.4535 -2.8857 -2.8786 -4.0305 -5.4752 -6.2338 -3.9105 -2.5151 -3.7736 0.6217 -2.3688 -1.8138 2.0967 -0.0269 0.8413 0.1133 0.6453 -0.8284 1.4782 -0.7191 1.3328 -1.6284 2.147 1.0928 -0.1649 1.3714 -1.1442 0.392 -0.8658 -2.5721 -1.077 0.2335 0.6072 1.8964 1.1508 -0.1129 -0.4153 0.9232 -1.8627 -0.5874 1.1725 2.5391 0.3163 -0.9847 -1.5351 -1.3659 -2.6762 2.6385 2.0392 3.1467 -0.3238 2.3468 0.6223 -1.4432 -1.9121 -2.4929 -3.5988 -1.7013 -0.6944 1.6129 -0.1439 -0.2838 0.234 0.5364 -0.5398 0.0212 0.0622 0.8625 -0.7072 0.3335 -0.6735 -0.0692 -0.6651 1.0886 -0.1033 1.6503 1.0545 -1.8747 -0.2759 -1.3295 1.292 0.1876 0.4927 1.5883 -0.5305 -1.5901 0.0427 -1.0244 1.1 0.0653 0.8603 1.9034 0.9501 -0.6957 0.3505 0.6927 -1.7642 -0.4659 -1.5652 1.5633 2.5527 2.4066 -2.6876 -1.672 -2.208 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BB600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.58 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 9079115591995343189 11036077 4 18060705009402266111 11315181 36 16988833982456169053 125118 31 11599705291969180970 12633257 1 17202220684357932641 13288520 33 18040719169095657421 13668630 136 16877664595027579192 14142895 15 18187088391465373924 14344974 204 17988076811711638182 14729087 3 10519979362643282768 15183329 4 16732701645570539490 15348495 7 17489302031781887216 15352257 5 18410855426797623850 155225 5 8718287744533576150 15716309 27 18335140895223219952 17093844 174 17846492599990367768 1754908 1 18129930223418167082 17780758 139 18059858350683231489 1818759 1 18272090432775916174 18927931 339 18334014977914903901 195137 175 11671772802922779218 20281389 69 12463573971891959760 21150785 3 13551480259116795536 22288116 15 12035743027982977968 23198884 109 8286203846486575288 23522609 53 18121250720734975340 270888 7 11743301467036997163 351380 3 18186803607992019713 3711267 37 13110667412216903698 397830 11 18059277869274688312 44555599 121 11887659707628943730 445580 167 17240772800691615444 559249 180 18408042910307756205 5969126 39 16081084853808008932 6431902 208 18186237333655082506 9953998 17 18130787841342963728 999808 66 18412543189814474846 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 409.58 23.49 2.38 1.39 63.43 0.85 -0.03 15.02 -9.11 -3.3 0.66 -2.16 0.44 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 809.452 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 244.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 4 20 59 6 44 106 26 93 81 12 5 19 108 50 37 67 126 98 38 42 91 46 43 102 49 85 27 105 21 15 99 66 16 73 123 61 84 128 31 110 118 24 100 9 22 121 7 75 29 52 131 125 57 40 113 65 14 79 8 127 35 97 30 101 107 83 10 114 119 68 111 45 124 70 116 62 32 23 89 72 17 92 130 13 90 76 117 80 103 129 112 34 48 2 104 39 95 64 77 115 120 71 94 78 3 109 69 82 60 28 33 53 47 11 58 25 41 18 55 86 36 74 63 96 88 56 122 54 87 51 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.57 10 0.06 12 0.57 14 0.44 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 3 -0.53 39 0.37 4 -0.73 42 0.15 43 0.15 44 0.15 45 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 6 15 16 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 6