59000495 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 16 16 8 8 8 8 7 7 7 7 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 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 16 17 19 20 20 21 22 22 23 24 25 25 25 12 16 24 26 14 18 35 18 19 12 14 15 13 19 29 21 25 23 26 26 40 41 13 27 14 28 17 18 17 30 31 20 21 22 32 23 33 34 24 36 37 38 39 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 12 1 7 13 27 1 1 13 8 12 14 28 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 0.9845 -2.9886 1.1735 4.215 3.6275 -1.8631 2.0199 -0.9637 -4.3279 -3.6246 -3.8498 1.4842 0.3763 1.2279 3.0221 2.676 3.3909 3.6432 -1.9389 4.4911 -3.2355 5.648 -3.2313 -2.8516 -5.5683 -3.5369 2.1523 0.3358 -1.2042 2.5728 3.2673 4.3424 6.4299 5.8922 4.6437 -2.5115 -6.4006 -5.7583 -5.5991 -4.1777 -3.7681 0.7962 2.3451 -2.2807 -1.4356 0.5628 -2.8659 -0.7942 -1.2045 -1.5944 1.3901 3.7334 -0.8635 -1.7632 -1.7452 0.0449 1.4691 1.0884 -0.2164 -1.8207 1.9875 -1.0565 1.5747 0.3312 0.6519 -0.8351 2.5007 -1.3817 -2.7543 -0.3326 2.5572 1.1285 3.0461 2.2983 0.535 -1.6529 -0.0021 -1.5192 -0.3926 -0.0671 3.8688 4.5669 -2.1937 1.9351 1.2869 1.3311 2.2754 0.4672 -0.3376 -0.9252 -0.5518 -0.3813 -0.164 -1.6854 -1.0965 0.2045 0.0358 -2.0418 -0.7467 1.3458 -0.1589 -0.4516 -0.1264 0.0515 0.4137 1.7 -0.5026 0.3165 -2.3837 -1.564 -1.3908 -2.1195 -2.8995 -0.6442 0.2615 0.2344 2.1863 2.4907 -0.6994 0.4808 -1.2816 -1.1146 0.4088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 038446AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.6786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.287 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18060146409755109953 10670039 82 18270696341060190652 11595378 159 18412262873729763405 11640471 11 18261403259907241831 11796584 16 10953736668966160042 12107183 9 18047179761897009914 12422481 6 18262227808509150994 12596602 18 17896598582029165208 12633257 1 18190736445136489400 12788726 201 18341896312181560323 12969540 114 15554447431471767492 13224815 77 18341620304096856605 13402501 40 17631731693954279633 13583140 156 16733558233289020333 13965767 371 17829048715224714261 14251757 17 16917082061266597144 14251764 3 16845578655522711604 14251764 38 18338795594443190805 14739800 52 18270105959514607864 17349148 13 18408881871469795519 192875 21 18334289907619781927 20567600 299 16394088012834076005 20715895 44 17903912258932637293 20739085 24 17676486134237446566 21315764 268 18130505357376486120 21427221 339 18113899342930033158 21864079 5 18261692401495515117 22749437 52 18341056211772026229 235170 7 15697997422930953165 23557571 272 17703802452383201295 23559900 14 17914623747900865422 341906 21 18272368680876095376 38570 142 17026028365538973476 469060 322 18196393591881368931 474 4 17967817201281959870 6328613 192 18187656821205857524 7064713 232 18337667516608309405 7808743 9 18342464784830057776 9981440 41 18410299137568430115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.38 11 3.2 1.9 0.34 1.21 0.11 4.97 1.38 -2.94 0.33 1.3 0.41 -1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.184 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 31 35 32 8 41 33 42 44 29 28 46 27 6 49 2 39 25 38 40 10 48 43 7 9 21 13 23 24 5 45 14 22 36 4 16 18 3 51 47 15 50 19 11 34 26 52 20 12 17 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.45 10 -0.57 11 -0.88 12 0.44 13 0.28 14 0.58 15 0.12 16 0.37 17 -0.14 18 0.71 19 0.63 2 -0.08 20 -0.15 21 0.54 22 -0.3 23 0.14 24 -0.11 25 0.25 26 0.46 29 0.37 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.5 36 0.15 4 -0.65 40 0.4 41 0.4 5 -0.57 6 -0.57 7 -0.39 8 -0.65 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 11 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 10 11 26 cation 3 4 5 18 anion 4 7 12 13 14 rings 5 2 10 23 24 26 rings 6 1 7 12 15 16 17 rings 26 2 2 0 0 0 0 0 1 12