60193437 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 53 54 55 56 57 58 59 60 61 62 63 8 8 8 8 8 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 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 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 10 22 15 21 17 18 28 11 12 17 13 18 19 26 28 58 10 11 14 31 13 32 33 34 15 16 35 36 37 38 39 40 41 42 43 44 45 23 20 46 47 48 21 24 25 49 50 51 52 53 54 26 55 27 56 27 57 29 30 59 60 61 62 63 1 1 1 1 2 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 9 10 11 14 31 1 1 10 1 9 13 32 1 1 12 6 16 15 35 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 51 52 53 54 55 56 57 58 59 60 61 62 63 -3.1927 -0.6895 -3.4266 0.8052 5.4581 -3.6224 -0.1132 4.8606 -3.3002 -2.3978 -4.1939 -2.8147 -1.2225 -4.1856 -1.3934 -3.5522 -3.8839 0.7036 -0.002 1.4058 0.6703 -2.6119 -4.7942 2.7984 1.3536 3.4674 2.7479 5.7502 7.1924 8.1832 -2.6689 -1.9886 -4.3809 -5.1823 -2.6987 -1.538 -0.8187 -3.5882 -4.7624 -4.8997 -1.4096 -0.8848 -3.6616 -4.5558 -3.0113 -0.6943 1.0138 -0.2339 -3.2933 -1.6513 -2.5001 -4.4062 -5.8063 -4.842 3.2908 0.8307 3.2632 5.2731 7.2892 7.4152 7.9889 9.2055 8.1201 -3.0317 0.9154 3.2861 -2.0449 -1.1713 1.1487 -1.8201 1.1044 -1.1966 -2.0419 -0.2173 1.4723 -2.7407 -2.0842 1.9751 2.4554 2.1407 -1.4452 -1.2442 -0.1548 1.0399 -3.427 1.7634 -0.1473 2.2553 1.0734 2.2688 0.02 0.4966 -0.6482 -0.6012 -1.3664 -0.5811 -0.1425 0.5389 -3.2116 -3.5562 -2.7811 -1.4749 -2.6654 2.8587 2.2322 3.4409 2.0855 2.5882 -0.4063 -0.8838 -2.0085 -4.1374 -3.9291 -2.5691 0.8929 1.5751 2.5938 -1.1088 3.2057 3.226 2.0348 1.1507 1.0899 -1.2508 -0.2628 -1.309 -0.8214 -0.3437 0.809 -1.3293 0.1255 -0.116 0.8125 0.0621 0.7687 -0.1651 -0.0352 -1.321 0.5493 1.6573 -0.992 -2.2325 0.8438 -0.2608 2.1514 -0.1537 -0.2429 -2.0548 1.9874 -0.0676 -0.1965 -0.0275 -0.0879 0.1313 0.2192 0.3305 1.4336 -0.9243 -1.0525 0.4272 -1.8846 1.4857 -0.0578 2.2519 2.361 1.0645 -0.3491 -1.9304 -1.7693 -2.4687 -3.1754 2.2494 2.3335 2.8983 -2.5321 -1.9219 -2.7257 2.519 1.6209 2.6992 -0.0347 -0.2362 -0.0552 0.0799 1.0932 -0.675 1.2239 0.3936 -0.5404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967A9D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17989214729099790155 11007060 377 17967813894700805376 12104220 1 18272653399165531928 12156800 1 14937827094457788317 12293681 4 17917717885280137824 12422481 6 18265635293369201059 13140716 1 18335989743711483329 13583140 156 16370718206243315925 14068700 675 16914530237219936103 14251751 93 18409163333371374883 14466204 15 18411139134750575098 14713325 29 18343018938648564471 14866123 147 18408322194281531490 15021287 119 17022624182934053324 15183329 4 18186514411302544346 20775438 99 15894153952523761775 21033648 29 17774990311649467234 21236236 1 18408602586968291486 21279426 13 18262798450612343174 21304303 282 16915403012252743291 21756936 100 18059574642413366409 21987440 362 17831585271223068668 22182313 1 18272384040138192814 23522609 53 18043839596349882092 23559900 14 18412818102287268880 238 59 17757805876973507165 350125 39 18335707181912647053 469060 322 17022906791744907543 5104073 3 18337665413013338304 59755656 520 18411982425572197688 7226269 152 18341048536966363224 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.1 13.89 3.79 1.6 30.91 0.74 0.07 -1.23 -2.74 -5.25 0.84 -2.58 0.24 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.925 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 18 12 8 19 4 2 16 6 5 10 13 11 14 17 15 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 0.28 17 0.57 18 0.54 19 0.3 2 -0.36 20 0.09 21 0.08 22 0.28 23 0.06 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 0.57 29 0.06 3 -0.57 4 -0.57 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.37 6 -0.66 7 -0.66 8 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 6 20 21 24 25 26 27 rings 30 3 3 0 0 0 0 0 1 3