49792637 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 16 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 24 24 24 25 26 16 18 13 14 10 34 12 35 11 36 15 37 23 16 17 23 24 41 11 12 27 13 28 14 29 15 30 16 31 32 33 18 19 20 21 38 22 39 22 23 40 25 42 43 26 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 3 1 10 3 11 12 27 1 1 11 5 13 10 28 2 1 12 4 14 10 29 2 1 13 2 11 15 30 1 1 14 2 16 12 31 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 0.7653 2.9752 5.0596 3.2175 4.1074 4.3626 -5.5359 0.4082 -4.5885 4.7015 4.8576 3.2617 4.3439 2.7812 4.4132 1.3247 -0.8491 -0.8579 -2.0814 -2.0531 -3.275 -3.2588 -4.5434 -5.779 -6.5577 -7.1998 5.3852 5.9048 2.6118 4.9289 3.3405 3.5744 5.3564 5.9717 3.7956 3.1627 4.4124 -2.0552 -2.0479 -4.1845 -3.7795 -6.3806 -5.4547 -7.7692 2.1234 -0.6776 0.358 2.2337 -1.9708 -2.3538 1.1298 0.256 -0.9434 0.3449 -1.0635 0.846 -1.0974 0.6668 -2.4866 0.9118 0.7325 1.7625 0.2749 2.3486 0.8538 1.8771 0.3809 -1.5656 -2.2072 -2.7349 1.0336 -1.3794 0.3257 -0.4019 1.3392 -3.1146 -2.9817 0.0279 2.7108 -1.8319 -3.2496 -0.5032 3.1471 2.3283 -1.5457 -0.8091 -2.3032 -3.2028 -1.5553 -0.8268 2.6081 1.41 1.4651 -2.8191 0.478 0.1878 0.9038 1.2286 0.6552 1.0785 -0.7872 -0.3727 -1.4098 -0.4853 -0.1537 -1.0994 0.3611 -1.5463 -0.0794 -1.0208 0.4531 1.4369 0.378 -0.4884 0.7168 0.7107 1.7921 -1.4041 -1.0373 -1.0926 -1.1583 2.6763 0.7905 1.2832 -3.1939 1.1172 -2.2819 -1.371 0.794 1.9513 2.1775 -1.2572 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C67D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5057 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.293 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14764355968275828779 10981352 41 18342458188151019343 11135609 127 13046225051737409646 11796584 16 18117838798560928220 1200032 147 14835842971455013960 12236239 1 16009314185144873812 12422481 6 18131360721783402919 12596602 18 17275111634926726379 12616971 3 15841548535629349444 12623949 98 18272662250422683438 13533116 47 18060148664523224155 13561361 72 18412547625830812047 13782708 43 18413671301328969839 13862211 1 17967529108330092259 14211702 104 18336270145489767051 14251740 57 18342185470089989574 14347332 77 17531242838483425541 14950920 106 17346609534432633515 15188451 53 18337946887820671763 15348495 7 18273498983588666569 17349148 13 16877665638783896137 1768 124 18200313355061467543 17857418 61 17821443565093995451 1813 80 17458346355237756125 18222031 100 17894914057317279053 19377110 9 16056876962096727239 193927 3 18114755914280866417 20028762 73 18335419110262250603 20691028 202 10447662292441390387 21315759 148 18131070407077642363 21315763 87 18131354154530363699 21585480 29 17487044820315443919 21968339 14 13984956164173816870 22289505 5 8214145161954111666 23522609 53 17752519523103198677 23559900 14 18261114032514978180 25122255 55 18334579070867773775 25222932 49 18261103076596588330 2838139 119 8646223484932413259 3014063 24 18340203107351494055 312425 54 18202293489708702411 397830 11 18059571425508917385 5104073 3 17346610638328626803 6712543 237 17703798037758837719 7970288 3 17894909637748764643 86090 222 17986413125547790062 8863177 126 18342182124516538622 960060 61 15647058178591743932 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.74 16.45 2.97 1.88 17.34 0.57 -0.23 14.82 3.08 1.92 -1.29 -3.17 0.53 2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.306 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 39 27 21 4 22 43 19 40 28 16 10 42 24 3 7 37 17 9 18 25 26 14 35 32 31 2 34 30 33 12 11 8 38 36 23 29 5 20 13 41 6 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.28 11 0.28 12 0.28 13 0.28 14 0.46 15 0.28 16 0.2 17 0.23 18 0.04 19 -0.15 2 -0.56 20 -0.15 21 0.09 22 -0.15 23 0.54 24 0.5 25 -0.2 26 -0.18 3 -0.68 34 0.4 35 0.4 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.37 44 0.18 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 8 16 17 18 rings 6 17 18 19 20 21 22 rings 6 2 10 11 12 13 14 rings 26 5 5 0 0 0 0 0 1 2