444795 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 8 8 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 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 50 22 4 6 9 10 5 23 24 7 25 26 8 11 8 27 28 12 29 30 31 32 33 34 13 35 36 37 38 14 39 15 16 40 41 42 17 43 18 44 19 45 20 21 46 47 48 22 49 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 11 6 35 13 39 14 2 1 14 13 15 16 43 17 2 1 17 16 44 18 45 19 2 1 19 18 20 21 49 22 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 7.9777 8.017 -4.8986 -6.2894 -6.2322 -3.7885 -5.2935 -3.9888 -5.0439 -4.57 -2.5082 -2.982 -1.3295 -0.0052 0.0543 1.156 2.513 3.5907 4.9979 5.2798 5.9399 7.4034 -7.0142 -6.6793 -5.8993 -7.2339 -5.0866 -5.8045 -5.1391 -4.1945 -5.9368 -5.376 -3.6541 -4.4217 -2.5374 -2.254 -2.4649 -3.4948 -1.3019 -0.401 1.0428 -0.5045 1.0874 2.6649 3.4233 4.9695 6.332 4.7428 5.6419 8.9541 1.3595 -0.1977 -0.8277 -0.1446 1.3333 0.0349 2.0538 1.3311 -2.2043 -1.0618 -0.6273 2.2288 -0.0284 -0.628 -2.0586 0.0152 -0.4843 0.2675 -0.1363 -1.5465 0.7688 0.5524 -0.6423 -0.2504 1.4764 1.7733 3.0493 2.2063 -2.0955 -2.8651 -2.7301 -1.61 -1.652 -0.1192 -1.6385 1.6871 2.8562 2.8974 0.9743 -2.1352 -2.5069 -2.7086 1.0467 -1.4955 1.2881 -1.6851 -1.8275 -2.2676 1.7555 1.2649 1.2054 -0.4568 0.4507 0.3408 0.6831 -0.1948 -0.2729 -0.5417 -0.2429 1.9431 -0.3826 -1.2235 -0.147 -0.3137 -0.7984 -0.0634 -0.1952 0.0895 -0.0146 -0.4657 0.3194 0.2811 0.9976 -0.6813 1.7174 0.6145 0.1396 -1.2324 -1.3295 -0.0389 0.1166 2.4443 2.0641 2.4811 -0.7711 -1.8325 -0.4909 -1.9257 0.2737 -1.793 -0.8843 -0.1141 0.2847 -0.5452 0.4348 -1.507 -0.399 0.1611 0.6714 1.2192 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C97B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18408041805625286114 10299344 5 16732984224285194944 10369192 42 18060137639210216085 10411042 1 18048599511473347115 11315181 36 17095245847605501795 12091667 2 18408603677763617935 125118 31 18411139152200261896 12596602 18 18040148496869854504 13073987 5 18114458964363083922 13288520 33 9007054669689907263 13403585 85 18334012783218296421 13964095 4 11743843559821938232 14251764 18 18040433296172194750 14844126 61 17749682899905943227 14849402 71 17459482207248936444 14933364 13 18411700980791990436 15183329 4 13470689230801634980 15461852 350 17775278387853930597 15716309 27 14634868652203132808 17093844 174 18408884044997196273 17780758 139 17167867474271468913 17844677 252 18409174306949753124 18006028 8 11818994084749097254 18927931 339 18114188544991103599 19377110 9 16805597049893460672 19489759 90 17676488350050115833 20281389 69 18412260649712254984 21033648 29 18271794744348871608 23402539 116 18040154028946032335 4073 2 18187372038472027666 5104073 3 18115306661609922522 5758199 1 17676206879764044210 59682541 35 18410014372772968563 636775 72 18271244916265221489 9953998 17 18333733511897444761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.01 22.91 1.98 1.03 39.06 0.1 0.29 5.41 5.1 -2.55 -0.38 -0.65 -0.02 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 887.156 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 14 10 22 8 17 16 19 5 18 2 13 11 3 4 7 21 15 20 9 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.65 11 -0.15 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 21 -0.14 22 0.71 3 0.14 35 0.15 39 0.15 43 0.15 44 0.15 45 0.15 49 0.15 50 0.5 6 -0.14 7 0.14 8 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 1 2 22 anion 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings 22 0 0 0 4 4 0 0 1 1