46861530 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 51 52 16 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 31 27 30 12 20 12 13 37 16 19 20 7 21 23 8 24 10 11 12 32 11 35 36 33 34 14 15 17 38 18 39 17 18 40 41 22 42 43 21 44 45 25 27 24 26 28 30 46 29 47 48 31 49 31 50 51 52 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 2 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 49 50 51 52 -0.3695 5.9869 -1.5736 4.4007 -0.5395 -4.0575 -5.1405 -5.925 6.7787 7.8776 6.8614 5.6819 3.1774 1.9882 3.1434 0.7314 0.7653 1.9204 -0.5739 -1.6499 -3.019 -0.262 -4.1105 -5.3175 0.8289 -3.2496 -0.9961 -5.7166 -3.6593 0.8873 -4.8696 7.0684 6.1488 7.1802 8.88 7.8352 4.3409 1.9998 4.0219 -0.141 1.9596 -1.5584 0.0993 -3.0165 -3.2902 1.5363 -2.3157 -1.8682 -6.654 -3.0242 1.6073 -5.1592 -3.9334 -0.2814 1.0124 1.2867 -0.9675 0.1183 0.2764 1.1761 1.636 2.0718 3.0667 0.768 0.7292 1.3977 -0.4978 -0.3878 0.8393 -1.0564 -2.4309 -0.1511 -0.8064 -3.1349 0.9114 1.5814 -4.0356 1.1005 -2.9881 2.5043 2.0239 -4.5426 2.7139 1.4158 3.4381 3.8028 2.1406 1.7729 2.1793 2.3515 -1.0683 1.3739 -1.9889 -2.7615 -2.7284 -1.5776 -1.2634 -4.3075 0.5602 -2.3728 3.0443 2.2065 -5.2425 3.4245 2.4447 -0.389 -1.8505 0.3669 -1.134 -0.9156 -1.6944 -1.111 0.6943 -0.2298 0.2491 0.1611 -0.0059 0.2852 -0.6686 -0.7485 -0.0861 -1.0399 -1.2836 -1.4466 -1.2969 0.0052 0.194 0.048 0.1747 1.2732 1.1616 1.0255 2.2413 1.4541 2.1217 1.7169 -0.4772 0.977 0.1749 -1.2701 0.8522 0.8067 -0.9363 0.1814 -1.5907 -1.6293 -2.0954 -0.5239 -2.2547 -0.5983 1.3723 1.3291 0.9411 3.1047 1.8542 2.8917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.05 02CB0CDA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.6895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10906281 52 18334568024190659956 10985338 8 17024872803844217541 11007060 377 18261955146140979512 11112241 14 18271238430631313571 1200032 147 17387111260880875769 12166972 35 5761647122784573290 12717326 25 17989203759901048602 12988421 55 18342748420180359428 14020679 6 18339082588568824384 14739800 52 17532961452329979187 15183329 4 17240481408118777996 15297060 5 15864068810969410677 15347590 135 18338787941470963539 15448158 71 18116417319396250193 15927050 60 18341058445314126686 16112460 7 18410015451147162024 17913733 40 18130224959898035331 19304152 47 18342166804743032569 20511986 3 17969513782663936617 21424621 283 18407759240159678256 22224240 67 18343867719023109607 23559900 14 8574126372367366269 244849 19 17971159669454850742 3411729 13 18264489658034989391 397830 11 15267056983509879596 4073 2 18269559326674407592 484985 159 14979122336792913467 508180 173 16950280672833456272 5895379 119 16883006190588927211 6328613 192 18261393296248383432 6700243 42 11382728878018189202 7288768 16 18410007728078694642 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.17 16.17 4.97 1.9 20.37 6.59 -0.56 -22.9 -1.54 0.43 -3.47 -2.66 0.49 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1308.273 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.4 Conformer RMSD 7 2010.09.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 103 91 40 58 106 59 95 69 109 111 81 100 28 117 85 78 92 5 94 65 90 47 15 4 93 67 120 36 53 45 113 98 64 22 3 11 27 44 68 54 74 119 89 87 88 20 76 102 30 17 110 72 75 62 29 60 50 25 77 107 57 73 34 24 80 118 82 35 83 108 52 97 96 121 122 86 116 123 13 48 38 41 61 19 7 37 63 10 32 16 12 6 66 115 23 9 33 79 51 84 71 56 21 14 2 99 18 101 26 46 114 42 31 112 104 39 49 8 105 70 43 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.08 10 -0.2 11 -0.2 12 0.63 13 0.12 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.48 2 -0.57 20 0.57 21 0.32 22 -0.18 23 -0.15 24 0.23 25 -0.15 26 -0.15 27 -0.11 28 -0.15 29 -0.15 3 -0.57 30 -0.11 31 -0.15 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 6 0.31 7 -0.42 8 -0.23 9 -0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 22 25 27 30 rings 5 6 7 8 23 24 rings 6 13 14 15 16 17 18 rings 6 23 24 26 28 29 31 rings 31 0 0 0 0 0 0 0 1 2