15603288 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 17 16 9 8 8 8 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 2 2 2 2 3 6 7 7 8 8 8 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 13 4 5 7 10 19 9 9 23 9 13 14 12 24 12 15 16 25 17 18 26 20 27 21 28 19 29 19 30 22 31 22 32 33 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 10 2 24 12 25 11 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 1.1033 -0.6459 5.8626 -0.9587 -0.3931 0.8315 0.7398 2.491 1.2934 -1.9082 -3.2506 -2.2231 2.484 3.6005 -3.0994 -4.3872 3.6304 4.7466 4.7617 -4.0848 -5.3725 -5.2213 1.145 -2.4015 -1.6703 3.6035 -2.2189 -4.5444 3.6586 5.6281 -3.967 -6.2593 -5.9888 2.1154 -2.7236 1.9833 -3.2314 -3.6661 -0.9166 -1.7111 -0.1286 -0.9353 -1.6557 0.3598 -0.6407 1.246 -0.8142 1.6513 0.0281 1.9643 -0.096 1.2934 2.6108 0.9878 2.2791 -1.6255 -1.8203 -0.5145 -1.8962 1.9279 -0.972 3.0472 -0.618 3.6164 0.729 3.0261 -1.004 0.2538 0.6919 1.5816 -0.8263 -1.7882 0.4135 -0.3076 -0.6545 -0.2259 0.3637 0.606 -0.4382 0.1505 0.8688 -0.3739 -0.0981 0.4906 0.3664 0.6368 -0.606 -0.1007 1.3547 -1.1761 1.5351 0.2468 1.4438 -0.7692 -0.1884 0.8508 1.0297 -1.1772 -0.2808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EE165800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.5223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.465 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18411702071471272401 11763715 3 17256538937707845350 12107183 9 18335972074769825218 12633257 1 18041272244781920492 12769317 202 18268137670175606873 12788726 201 17609517255574444083 13103583 49 12468640474375584005 14251764 30 8142084277496825792 14251764 38 18409453626100924429 14251764 75 17986403178941336185 14767858 380 18271226306360734415 14790565 3 17830461940461211516 15238133 3 18186808002244795172 17834072 32 18411703183640740937 20715895 44 18337670789916928737 21298829 104 18266458712037209989 21401589 2 18412273847787975731 21524375 3 18335704923113452615 22113638 7 18335985362897654213 22950370 63 8790879705215817881 235170 7 15123512467268949441 23559900 14 18129668487304279918 2838139 119 18201431476207062700 3472631 163 17985267375040193037 351380 180 18411980243544194941 474 4 18336265631315049883 6328613 192 18335150812756504468 67856867 119 18193832640285112099 7970288 3 9078821983678700217 9981440 41 18409451388644711219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.61 11.73 3.65 1.06 0.28 2.27 -0.09 -10.45 1.4 1.04 0.34 0.05 0.23 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.547 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 56 77 52 7 58 75 81 46 68 69 45 63 53 60 34 61 59 88 38 67 89 28 51 29 92 87 62 76 72 40 35 94 9 55 23 44 66 78 49 26 21 31 36 70 93 57 54 43 79 3 95 48 30 50 27 47 71 13 74 84 16 80 90 17 24 14 91 5 41 25 64 33 85 12 73 42 39 83 65 86 32 37 22 4 8 82 19 11 10 2 6 18 20 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 -0.17 11 0.03 12 -0.18 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.42 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.65 5 -0.65 6 -0.57 7 -0.79 8 0.09 9 0.72 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 11 15 16 20 21 22 rings 6 8 13 14 17 18 19 rings 22 0 0 0 1 1 0 0 1 2