@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444264 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 13.8415 -28.1821 5.8123 S 1 noname -0.1151 2 O1 14.8254 -27.7911 4.6254 O.2 1 noname -0.1974 3 O2 14.1425 -29.3641 6.8333 O.2 1 noname -0.1974 4 N1 13.5675 -26.8162 6.7653 N.3 1 noname 0.0109 5 C1 12.3286 -28.5351 5.0354 C.2 1 noname 0.0183 6 C2 14.1804 -25.5662 6.4834 C.3 1 noname 0.0401 7 C3 12.7455 -26.9061 7.9193 C.3 1 noname 0.0401 8 C4 11.8735 -29.8599 4.9305 C.2 1 noname 0.0207 9 C5 11.5566 -27.4951 4.4885 C.2 1 noname 0.0207 10 C6 14.9813 -25.1212 7.7163 C.3 1 noname 0.0609 11 C7 13.5574 -26.4561 9.1432 C.3 1 noname 0.0609 12 C8 10.6586 -30.1399 4.2846 C.2 1 noname -0.0112 13 C9 10.3376 -27.7770 3.8486 C.2 1 noname -0.0112 14 O3 14.1503 -25.1842 8.8773 O.3 1 noname -0.3785 15 C10 9.8726 -29.1079 3.7336 C.2 1 noname 0.0077 16 N2 8.7216 -29.5128 3.1207 N.3 1 noname -0.1330 17 C11 7.7427 -28.7808 2.5118 C.2 1 noname 0.0959 18 O4 7.8076 -27.5298 2.4958 O.2 1 noname -0.2732 19 C12 6.6397 -29.4317 1.8909 C.2 1 noname 0.0020 20 C13 5.5767 -28.7457 1.2510 C.2 1 noname 0.0801 21 C14 6.5516 -30.8396 1.8690 C.2 1 noname 0.0523 22 N3 4.5747 -29.4456 0.6651 N.2 1 noname -0.2359 23 N4 5.5197 -27.3928 1.1930 N.3 1 noname -0.0930 24 N5 5.5186 -31.4715 1.2680 N.2 1 noname -0.2591 25 C15 4.5187 -30.7965 0.6581 C.2 1 noname 0.0994 26 C16 4.4827 -26.6567 0.5562 C.3 1 noname 0.0129 27 N6 3.4877 -31.4524 0.0562 N.3 1 noname -0.0614 28 C17 4.9216 -25.1848 0.4682 C.3 1 noname -0.0349 29 C18 3.1567 -26.7487 1.3382 C.3 1 noname -0.0349 30 C19 2.4457 -30.7144 -0.5816 C.3 1 noname -0.0059 31 C20 3.4486 -32.8803 0.0603 C.3 1 noname -0.0059 32 C21 3.8387 -24.3368 -0.2186 C.3 1 noname -0.0255 33 C22 2.0698 -25.9087 0.6503 C.3 1 noname -0.0255 34 C23 2.5107 -24.4407 0.5463 C.3 1 noname 0.0542 35 O5 1.5157 -23.6947 -0.1405 O.3 1 noname -0.3930 36 H1 14.8453 -25.6392 5.6245 H 1 noname 0.0469 37 H2 13.4065 -24.8282 6.2724 H 1 noname 0.0469 38 H3 11.8835 -26.2491 7.7973 H 1 noname 0.0469 39 H4 12.3975 -27.9290 8.0633 H 1 noname 0.0469 40 H5 12.4285 -30.6219 5.3215 H 1 noname 0.0639 41 H6 11.8845 -26.5311 4.5566 H 1 noname 0.0639 42 H7 15.8412 -25.7802 7.8484 H 1 noname 0.0580 43 H8 15.3332 -24.0993 7.5754 H 1 noname 0.0580 44 H9 14.3393 -27.1880 9.3513 H 1 noname 0.0580 45 H10 12.8994 -26.3771 10.0092 H 1 noname 0.0580 46 H11 10.3476 -31.1098 4.2136 H 1 noname 0.0639 47 H12 9.8056 -26.9990 3.4637 H 1 noname 0.0639 48 H13 8.5836 -30.4707 3.1167 H 1 noname 0.1374 49 H14 7.2715 -31.4145 2.3040 H 1 noname 0.0849 50 H15 6.2486 -26.8898 1.5881 H 1 noname 0.1299 51 H16 4.3356 -27.0357 -0.4576 H 1 noname 0.0468 52 H17 5.0996 -24.7948 1.4722 H 1 noname 0.0283 53 H18 5.8445 -25.1147 -0.1066 H 1 noname 0.0283 54 H19 3.3067 -26.3836 2.3551 H 1 noname 0.0283 55 H20 2.8187 -27.7835 1.3822 H 1 noname 0.0283 56 H21 1.6967 -31.3783 -1.0145 H 1 noname 0.0399 57 H22 1.9527 -30.0664 0.1463 H 1 noname 0.0399 58 H23 2.8646 -30.0994 -1.3795 H 1 noname 0.0399 59 H24 2.5657 -33.2543 -0.4586 H 1 noname 0.0399 60 H25 4.3356 -33.2742 -0.4395 H 1 noname 0.0399 61 H26 3.4256 -33.2462 1.0882 H 1 noname 0.0399 62 H27 4.1596 -23.2948 -0.2435 H 1 noname 0.0293 63 H28 3.6986 -24.6897 -1.2415 H 1 noname 0.0293 64 H29 1.8857 -26.3056 -0.3485 H 1 noname 0.0293 65 H30 1.1488 -25.9686 1.2313 H 1 noname 0.0293 66 H31 2.6367 -24.0267 1.5473 H 1 noname 0.0600 67 H32 0.6377 -23.6967 0.2934 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 8 40 1 17 9 13 2 18 9 41 1 19 10 14 1 20 10 42 1 21 10 43 1 22 11 14 1 23 11 44 1 24 11 45 1 25 12 15 2 26 12 46 1 27 13 15 1 28 13 47 1 29 15 16 1 30 16 17 1 31 16 48 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 49 1 40 22 25 2 41 23 26 1 42 23 50 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 51 1 48 27 30 1 49 27 31 1 50 28 32 1 51 28 52 1 52 28 53 1 53 29 33 1 54 29 54 1 55 29 55 1 56 30 56 1 57 30 57 1 58 30 58 1 59 31 59 1 60 31 60 1 61 31 61 1 62 32 34 1 63 32 62 1 64 32 63 1 65 33 34 1 66 33 64 1 67 33 65 1 68 34 35 1 69 34 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1