@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443453 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 11.2644 -3.9237 0.9799 S.3 1 noname -0.2039 2 C1 11.6344 -2.2537 0.7179 C.2 1 noname 0.1031 3 C2 9.6624 -3.6027 0.4000 C.2 1 noname 0.0195 4 N1 10.6213 -1.5267 0.2350 N.2 1 noname -0.2239 5 N2 12.8373 -1.7107 0.9700 N.3 1 noname -0.0817 6 C3 8.6703 -4.6136 0.3200 C.2 1 noname 0.0852 7 C4 9.5113 -2.2527 0.0500 C.2 1 noname 0.0548 8 C5 13.9152 -2.4736 1.4810 C.3 1 noname -0.0094 9 N3 7.4343 -4.2976 -0.1498 N.2 1 noname -0.1980 10 C6 8.9033 -5.9505 0.7161 C.2 1 noname 0.0653 11 C7 8.2983 -1.6186 -0.4778 C.3 1 noname 0.0450 12 C8 6.4172 -5.1885 -0.2538 C.2 1 noname 0.0845 13 F1 10.0422 -6.3855 1.1821 F 1 noname -0.1511 14 C9 7.8433 -6.8635 0.6051 C.2 1 noname 0.0661 15 N4 6.6402 -6.4644 0.1322 N.2 1 noname -0.2137 16 N5 5.1852 -4.8625 -0.7097 N.3 1 noname 0.0290 17 C10 4.8102 -3.6324 -1.1357 C.2 1 noname -0.0334 18 C11 5.4991 -2.9604 -2.1657 C.2 1 noname -0.0623 19 C12 3.6751 -3.0334 -0.5587 C.2 1 noname -0.0853 20 C13 5.0821 -1.6854 -2.5976 C.2 1 noname -0.0348 21 C14 3.2511 -1.7634 -0.9846 C.2 1 noname -0.0651 22 N6 5.7550 -1.0363 -3.5845 N.3 1 noname -0.1330 23 C15 3.9541 -1.0913 -1.9985 C.2 1 noname -0.0863 24 C16 6.3369 0.2496 -3.3745 C.3 1 noname 0.0159 25 C17 5.9229 -1.6113 -4.8794 C.3 1 noname 0.0159 26 C18 7.8298 0.2027 -3.7384 C.3 1 noname 0.0112 27 C19 7.4219 -1.6692 -5.2124 C.3 1 noname 0.0112 28 N7 8.0088 -0.3182 -5.1084 N.3 1 noname -0.3037 29 C20 9.4427 -0.3681 -5.4403 C.3 1 noname -0.0132 30 H1 12.9672 -0.7656 0.7960 H 1 noname 0.1301 31 H2 14.1691 -3.2775 0.7871 H 1 noname 0.0396 32 H3 13.6492 -2.9005 2.4490 H 1 noname 0.0396 33 H4 14.7831 -1.8256 1.6050 H 1 noname 0.0396 34 H5 8.0373 -2.0756 -1.4307 H 1 noname 0.0296 35 H6 8.4722 -0.5536 -0.6338 H 1 noname 0.0296 36 H7 7.4753 -1.7406 0.2272 H 1 noname 0.0296 37 H8 7.9722 -7.8364 0.8852 H 1 noname 0.0872 38 H9 4.5082 -5.5564 -0.6887 H 1 noname 0.1373 39 H10 6.3130 -3.3973 -2.5996 H 1 noname 0.0656 40 H11 3.1591 -3.5163 0.1773 H 1 noname 0.0639 41 H12 2.4311 -1.3293 -0.5586 H 1 noname 0.0623 42 H13 3.6400 -0.1693 -2.3055 H 1 noname 0.0639 43 H14 6.2379 0.5786 -2.3375 H 1 noname 0.0448 44 H15 5.8389 0.9746 -4.0195 H 1 noname 0.0448 45 H16 5.5029 -2.6172 -4.9434 H 1 noname 0.0448 46 H17 5.4229 -0.9802 -5.6154 H 1 noname 0.0448 47 H18 8.3548 -0.4342 -3.0264 H 1 noname 0.0443 48 H19 8.2368 1.2127 -3.6744 H 1 noname 0.0443 49 H20 7.5408 -2.0432 -6.2303 H 1 noname 0.0443 50 H21 7.9178 -2.3532 -4.5214 H 1 noname 0.0443 51 H22 9.5706 -0.7351 -6.4602 H 1 noname 0.0394 52 H23 9.8706 0.6318 -5.3732 H 1 noname 0.0394 53 H24 9.9716 -1.0311 -4.7532 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 30 1 10 6 9 2 11 6 10 1 12 7 11 1 13 8 31 1 14 8 32 1 15 8 33 1 16 9 12 1 17 10 13 1 18 10 14 2 19 11 34 1 20 11 35 1 21 11 36 1 22 12 15 2 23 12 16 1 24 14 15 1 25 14 37 1 26 16 17 1 27 16 38 1 28 17 18 2 29 17 19 1 30 18 20 1 31 18 39 1 32 19 21 2 33 19 40 1 34 20 22 1 35 20 23 2 36 21 23 1 37 21 41 1 38 22 24 1 39 22 25 1 40 23 42 1 41 24 26 1 42 24 43 1 43 24 44 1 44 25 27 1 45 25 45 1 46 25 46 1 47 26 28 1 48 26 47 1 49 26 48 1 50 27 28 1 51 27 49 1 52 27 50 1 53 28 29 1 54 29 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1