44246387 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 16 8 8 8 7 7 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 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 16 15 21 24 23 25 9 13 16 11 12 17 9 12 32 15 16 35 10 11 15 26 27 28 29 14 30 31 18 33 34 36 37 38 19 20 21 39 22 40 23 23 41 42 43 44 45 46 47 2 2 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 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 42 43 44 45 46 47 -0.9742 2.7117 -2.3374 -4.8339 0.9145 4.0618 2.6127 1.0402 2.0559 2.668 3.8969 3.7998 0.3154 -0.4795 2.1616 0.3752 5.3754 -1.6385 -1.457 -2.891 -2.528 -3.9621 -3.7807 -1.0266 -6.0803 4.7758 3.827 3.7218 4.6561 1.1055 -0.3391 2.2374 -0.8616 0.1521 0.6642 5.4571 5.5261 6.1887 -0.4647 -3.0432 -4.9051 -1.0561 -0.2928 -0.7338 -6.8039 -6.4592 -6.0206 1.4471 -1.7835 -2.3804 -1.301 1.3686 -0.7355 1.2767 -0.2116 0.7888 -0.2766 -0.9545 0.6791 2.519 2.1028 -0.8387 0.8718 -1.1619 1.1928 -0.1902 1.7345 -1.0314 0.8933 -0.4897 -2.8519 -0.6676 -0.5941 -2.0372 0.7941 1.2898 3.2327 3.0811 2.117 3.0051 1.6141 -0.5768 -1.0292 -2.2281 -0.6035 -0.5561 2.8106 1.384 -3.945 -2.5151 -2.5963 -1.4613 -0.1169 -0.0425 2.6861 2.4743 -0.6285 -0.0556 0.6568 -1.4068 -1.1192 2.4134 0.0625 0.6392 0.0411 -1.7086 -0.0448 -1.2802 1.9156 1.8578 -1.875 -0.9549 -0.9419 -0.6665 -0.6403 -0.3652 -0.352 -0.9344 0.2273 0.5926 0.2012 -2.7961 -1.3923 -0.3077 0.6278 -1.5376 -1.7754 -2.0303 3.284 -2.9593 -1.6738 -1.3979 -1.1817 -0.6713 -0.1505 -0.8767 -0.1938 -1.9585 0.4406 -0.6404 1.1248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3257300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.6833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.867 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17412442999473606960 11140007 195 17632297895450787233 11725454 13 13045949027390442116 12553582 1 18335687373723639455 12633257 1 17630580496969430523 12788726 201 18117842101259585737 13009979 54 17753588184291272834 13103583 49 15339121238355586143 13402501 40 18131077000000719998 13726171 33 18336554806746908780 14251740 79 18129677279118094414 15527383 91 15267341825476367632 15537594 2 18040721325068701633 16752209 62 18270388391904963133 17349148 13 18198610211960921415 17492 54 15719400554842113436 17804303 29 18343018913258250533 19319366 153 17676482891141992818 20465049 17 18261402181849773751 20600515 1 18058144207707846528 21731516 1 18043785732594543605 23175994 123 17346597461031624761 23184049 59 14405186179198361381 23227448 37 12108659370703392646 23559900 14 18059572563717448725 23598291 2 17387685016455223724 238 59 17095245808929846696 2637199 183 18040438793351038682 3027735 51 17058110808508210934 3323516 105 17240484740622827673 465052 167 18187364368266591443 513202 73 14259697615875106596 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.81 9.53 2.49 2.28 2.6 0.61 1.27 5.43 -2.24 0.8 0.06 -2 -0.75 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1007.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 22 29 3 6 20 25 12 11 24 9 28 16 5 2 21 23 26 8 15 10 19 14 4 27 7 18 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.38 10 -0.12 11 0.41 12 0.64 13 0.3 14 0.14 15 0.62 16 0.5 17 0.27 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 3 -0.36 32 0.4 35 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.47 6 -0.81 7 -0.87 8 -0.49 9 0.21 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 6 18 19 20 21 22 23 rings 6 5 8 9 10 15 16 rings 6 6 7 9 10 11 12 rings 25 0 0 0 0 0 0 0 1 8