46920351 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 17 8 8 8 8 7 7 7 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 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 11 11 12 13 14 14 16 16 17 17 18 19 20 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 23 13 25 18 26 20 27 15 7 11 30 10 15 17 33 10 13 14 12 12 15 28 16 19 29 18 31 20 21 19 32 22 23 34 24 35 24 36 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 6.5614 -3.7663 -7.3433 4.4796 1.8282 -0.0359 -1.3522 2.6769 -3.2744 -1.8604 0.3013 -0.8763 -4.1848 -3.7314 1.6298 -5.5522 4.0733 -6.0093 -5.0988 4.9472 4.5725 6.3201 5.9453 6.8191 -4.7747 -7.7413 5.4466 -1.001 -3.0377 0.5755 -6.3154 -5.3851 2.4084 3.9515 7.0591 7.8911 -5.3243 -5.4368 -4.2638 -8.834 -7.4705 -7.3572 5.9755 6.1306 4.9003 -3.0661 0.7711 -0.4543 2.2427 -1.8714 1.1463 1.3941 0.2199 0.0368 0.1994 -0.1548 -0.8032 0.3257 -0.4172 -0.6711 0.1608 -0.0113 -0.2929 -0.5818 1.0058 -1.2702 0.7639 -1.5122 -0.4951 1.0382 -0.9223 3.2193 -1.8511 -0.6446 1.9162 0.3656 -0.9369 1.1666 -2.0979 1.5031 -0.6706 0.1311 1.8517 1.3821 -0.9926 -0.2112 -1.9286 2.9298 3.4533 4.1404 -0.6145 -2.0914 0.801 0.7949 -0.6193 -0.4867 -0.3768 0.023 0.1444 -0.0626 -0.2544 0.0276 -0.8722 1.3817 -0.3092 -0.6515 0.0792 0.5859 1.6025 0.4638 -0.2551 0.5137 -0.2048 0.1796 -3.0631 2.0889 1.1755 0.263 2.188 -0.7287 -1.3947 2.5866 0.2835 -0.5658 0.8025 0.2233 -3.337 -2.7472 -3.9688 2.0838 2.8768 2.2878 2.09 0.3526 1.4042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBF29F00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.3123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040995189695796648 10299344 5 17275384313440785511 11315181 36 14201405984578456743 11524674 6 18412831296210939979 12166972 35 18334299764401447276 12236239 1 17346880061605946821 12403259 415 18187640306312974444 12616971 3 17632573846814848844 13533116 47 18343021091096579432 13782708 43 18188491242904559678 14294032 229 15481571723056847122 14849402 71 17631450223257043816 14856354 85 15913321429740041589 15183329 4 17060614503964035236 15348495 7 18335986475320012178 15419008 47 18040994042259664157 15419008 91 17822277020493745573 15475509 35 17458611287086970594 1577012 14 17132111360014584900 17844677 252 18271810086220141088 19489759 90 16732701636537525093 20157964 124 18273495693907156138 21033648 29 18040702680336387316 21130935 74 18341056297803598619 21267235 1 18334021561915113110 21315759 40 16988838363438608806 21623969 137 18411705369758430806 220451 1 16702299040328097630 22224240 67 18342460365657116907 22956985 138 15432256368094641290 2303208 19 18186524289173378434 23081809 10 17060049371956055468 23559900 14 17895475830565673398 23569914 152 17041732324212951638 2747138 104 18114471127652567713 3004659 81 16153434964671887862 3178227 256 18343022169165564898 3383291 50 17386013918443991947 34797466 226 17676493873605106892 397830 11 18116155656490577040 4015057 19 18200866378701324544 5104073 3 18262233305286958377 58083652 198 18202555181697191601 59755656 520 17989485234529819927 9962374 69 18343007897047353662 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.1 22.69 2.15 1.66 2.78 0.44 0.82 -4.17 -5.85 -6.14 -0.23 4.28 0.41 3.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1116.923 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 5 10 79 17 45 1 76 19 35 80 73 15 2 18 63 21 91 40 81 25 77 26 61 96 23 32 78 106 65 98 46 54 70 53 22 16 82 90 105 101 69 104 4 94 6 52 20 14 97 36 13 71 60 95 3 49 107 58 68 93 27 12 47 51 7 67 11 83 41 31 8 74 9 108 50 59 85 39 38 43 75 30 66 34 102 72 33 44 42 48 103 55 88 56 28 29 64 92 37 62 89 99 57 86 87 100 84 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 0.23 11 -0.24 12 -0.15 13 0.08 14 -0.15 15 0.71 16 -0.15 17 0.12 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.71 8 -0.55 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 5 6 7 10 11 12 rings 6 17 20 21 22 23 24 rings 6 9 13 14 16 18 19 rings 27 0 0 0 0 0 0 0 1 7