@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443447 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 20.8930 1.6316 -1.0875 S 1 noname -0.1146 2 O1 21.4840 0.6507 0.0174 O.2 1 noname -0.1971 3 O2 21.7949 2.7706 -1.7335 O.2 1 noname -0.1971 4 N1 19.6010 2.3476 -0.2695 N.3 1 noname 0.0112 5 C1 20.2130 0.6737 -2.3744 C.2 1 noname 0.0098 6 C2 19.5000 3.7566 -0.1135 C.3 1 noname 0.0401 7 C3 18.6320 1.5357 0.3754 C.3 1 noname 0.0401 8 C4 19.5270 1.2657 -3.4603 C.2 1 noname -0.0048 9 C5 20.3430 -0.7281 -2.3184 C.2 1 noname 0.0152 10 C6 19.4709 4.0887 1.3854 C.3 1 noname 0.0609 11 C7 18.6000 1.8868 1.8704 C.3 1 noname 0.0609 12 C8 18.9930 0.4438 -4.4743 C.2 1 noname -0.0436 13 C9 19.3520 2.7247 -3.5483 C.3 1 noname 0.0108 14 C10 19.7980 -1.5430 -3.3253 C.2 1 noname -0.0160 15 O3 18.4679 3.2998 2.0285 O.3 1 noname -0.3785 16 C11 19.1289 -0.9520 -4.4102 C.2 1 noname -0.0259 17 N2 19.9109 -2.8880 -3.2492 N.3 1 noname 0.0294 18 C12 19.0259 -3.6709 -2.5902 C.2 1 noname 0.0845 19 N3 17.9389 -3.1659 -1.9572 N.2 1 noname -0.1981 20 N4 19.2248 -5.0068 -2.5571 N.2 1 noname -0.2138 21 C13 17.0338 -3.9228 -1.2872 C.2 1 noname 0.0852 22 C14 18.3708 -5.8327 -1.9091 C.2 1 noname 0.0661 23 C15 17.2438 -5.3207 -1.2481 C.2 1 noname 0.0653 24 C16 15.9338 -3.2838 -0.6622 C.2 1 noname 0.0195 25 F1 16.4498 -6.1587 -0.6381 F 1 noname -0.1511 26 S2 14.7388 -4.1637 0.2337 S.3 1 noname -0.2039 27 C17 15.6568 -1.9088 -0.6691 C.2 1 noname 0.0548 28 C18 13.9498 -2.6567 0.5488 C.2 1 noname 0.1031 29 N5 14.5488 -1.5877 0.0128 N.2 1 noname -0.2239 30 C19 16.4437 -0.8618 -1.3321 C.3 1 noname 0.0450 31 N6 12.8228 -2.5457 1.2728 N.3 1 noname -0.0817 32 C20 12.1808 -3.6736 1.8398 C.3 1 noname -0.0094 33 H1 18.5740 4.1037 -0.5724 H 1 noname 0.0469 34 H2 20.3419 4.2647 -0.5824 H 1 noname 0.0469 35 H3 18.8810 0.4808 0.2584 H 1 noname 0.0469 36 H4 17.6520 1.7258 -0.0634 H 1 noname 0.0469 37 H5 20.8319 -1.1581 -1.5323 H 1 noname 0.0656 38 H6 20.4449 3.8717 1.8265 H 1 noname 0.0580 39 H7 19.2449 5.1467 1.5215 H 1 noname 0.0580 40 H8 17.7560 1.3868 2.3454 H 1 noname 0.0580 41 H9 19.5259 1.5528 2.3414 H 1 noname 0.0580 42 H10 18.4989 0.8608 -5.2642 H 1 noname 0.0626 43 H11 20.3239 3.2157 -3.5922 H 1 noname 0.0280 44 H12 18.8039 3.0817 -2.6773 H 1 noname 0.0280 45 H13 18.7890 3.0037 -4.4412 H 1 noname 0.0280 46 H14 18.7299 -1.5350 -5.1471 H 1 noname 0.0639 47 H15 20.6618 -3.3149 -3.6872 H 1 noname 0.1373 48 H16 18.5538 -6.8377 -1.9050 H 1 noname 0.0872 49 H17 15.9897 0.1131 -1.1560 H 1 noname 0.0296 50 H18 17.4576 -0.8558 -0.9330 H 1 noname 0.0296 51 H19 16.4767 -1.0467 -2.4060 H 1 noname 0.0296 52 H20 12.4397 -1.6647 1.4078 H 1 noname 0.1301 53 H21 11.2938 -3.3436 2.3808 H 1 noname 0.0396 54 H22 11.8797 -4.3695 1.0549 H 1 noname 0.0396 55 H23 12.8527 -4.1785 2.5358 H 1 noname 0.0396 @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 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 13 1 17 9 14 2 18 9 37 1 19 10 15 1 20 10 38 1 21 10 39 1 22 11 15 1 23 11 40 1 24 11 41 1 25 12 16 2 26 12 42 1 27 13 43 1 28 13 44 1 29 13 45 1 30 14 17 1 31 14 16 1 32 16 46 1 33 17 18 1 34 17 47 1 35 18 19 2 36 18 20 1 37 19 21 1 38 20 22 2 39 21 23 2 40 21 24 1 41 22 23 1 42 22 48 1 43 23 25 1 44 24 26 1 45 24 27 2 46 26 28 1 47 27 29 1 48 27 30 1 49 28 31 1 50 28 29 2 51 30 49 1 52 30 50 1 53 30 51 1 54 31 32 1 55 31 52 1 56 32 53 1 57 32 54 1 58 32 55 1 @SUBSTRUCTURE 1 noname 1