@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446463 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2121 -12.7544 -3.8852 Cl 1 noname -0.0784 2 C1 6.4970 -11.8503 -3.2472 C.2 1 noname 0.0019 3 C2 7.8330 -11.8783 -3.7332 C.2 1 noname 0.0183 4 C3 6.1950 -11.1413 -2.0652 C.2 1 noname 0.0146 5 N1 8.3449 -12.4562 -4.8641 N.3 1 noname 0.0113 6 C4 8.8289 -11.2522 -2.9581 C.2 1 noname -0.0329 7 C5 7.1919 -10.5043 -1.2942 C.2 1 noname -0.0252 8 C6 7.7789 -12.7832 -6.0540 C.2 1 noname 0.0267 9 C7 8.5159 -10.5622 -1.7781 C.2 1 noname -0.0141 10 C8 6.9009 -9.7762 -0.1002 C.2 1 noname 0.0110 11 N2 6.5349 -12.3811 -6.4490 N.2 1 noname -0.2873 12 C9 8.5778 -13.5072 -6.9639 C.2 1 noname -0.0214 13 O1 7.7588 -8.9432 0.2767 O.2 1 noname -0.2953 14 N3 5.7699 -9.8732 0.6827 N.3 1 noname -0.0680 15 C10 5.9828 -12.6611 -7.6599 C.2 1 noname 0.0020 16 C11 8.0317 -13.8101 -8.2188 C.2 1 noname 0.0285 17 C12 4.9348 -11.0391 0.7638 C.3 1 noname 0.0085 18 C13 5.3938 -8.7942 1.5528 C.3 1 noname 0.0085 19 C14 6.7528 -13.3970 -8.5678 C.2 1 noname -0.0587 20 N4 8.5537 -14.4860 -9.2537 N.3 1 noname -0.0276 21 C15 4.8418 -11.5491 2.2127 C.3 1 noname -0.0133 22 C16 5.3778 -9.2572 3.0158 C.3 1 noname -0.0133 23 C17 6.5087 -13.8470 -9.8558 C.2 1 noname -0.0218 24 C18 7.6587 -14.5289 -10.2616 C.2 1 noname -0.0901 25 C19 4.4017 -10.4341 3.1707 C.3 1 noname 0.0597 26 C20 7.8726 -15.1589 -11.4986 C.2 1 noname 0.0181 27 O2 3.0588 -10.0640 2.8528 O.3 1 noname -0.3812 28 C21 7.0096 -15.2478 -12.5835 C.2 1 noname 0.0331 29 C22 9.0096 -15.8418 -11.9045 C.2 1 noname -0.0686 30 C23 2.3807 -9.1660 3.7278 C.3 1 noname 0.0359 31 N5 7.6125 -15.9427 -13.5624 N.2 1 noname -0.2937 32 N6 8.7935 -16.2897 -13.1534 N.3 1 noname -0.0269 33 C24 9.7044 -17.0397 -13.9373 C.3 1 noname -0.0377 34 H1 5.2220 -11.0823 -1.7642 H 1 noname 0.0646 35 H2 9.3038 -12.6012 -4.8370 H 1 noname 0.1357 36 H3 9.8018 -11.2722 -3.2671 H 1 noname 0.0640 37 H4 9.2728 -10.1082 -1.2641 H 1 noname 0.0631 38 H5 9.5217 -13.8071 -6.7189 H 1 noname 0.0676 39 H6 5.0428 -12.3401 -7.8958 H 1 noname 0.0847 40 H7 3.9348 -10.7941 0.4038 H 1 noname 0.0436 41 H8 5.3238 -11.8781 0.1908 H 1 noname 0.0436 42 H9 4.3918 -8.4602 1.2798 H 1 noname 0.0436 43 H10 6.0618 -7.9342 1.4738 H 1 noname 0.0436 44 H11 9.4376 -14.8839 -9.2727 H 1 noname 0.1528 45 H12 5.8197 -11.9190 2.5218 H 1 noname 0.0306 46 H13 4.1247 -12.3690 2.2608 H 1 noname 0.0306 47 H14 6.3797 -9.5761 3.3028 H 1 noname 0.0306 48 H15 5.0738 -8.4321 3.6588 H 1 noname 0.0306 49 H16 5.6547 -13.7049 -10.3977 H 1 noname 0.0650 50 H17 4.4437 -10.8100 4.1937 H 1 noname 0.0603 51 H18 6.0706 -14.8528 -12.6355 H 1 noname 0.0863 52 H19 9.8585 -15.9807 -11.3555 H 1 noname 0.0816 53 H20 2.8597 -8.1870 3.7088 H 1 noname 0.0529 54 H21 2.3927 -9.5590 4.7448 H 1 noname 0.0529 55 H22 1.3477 -9.0610 3.3978 H 1 noname 0.0529 56 H23 10.6344 -17.2236 -13.3953 H 1 noname 0.0453 57 H24 9.2514 -17.9956 -14.1993 H 1 noname 0.0453 58 H25 9.9304 -16.4897 -14.8512 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 34 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 36 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 37 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 38 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 39 1 26 16 20 1 27 16 19 1 28 17 21 1 29 17 40 1 30 17 41 1 31 18 22 1 32 18 42 1 33 18 43 1 34 19 23 1 35 20 24 1 36 20 44 1 37 21 25 1 38 21 45 1 39 21 46 1 40 22 25 1 41 22 47 1 42 22 48 1 43 23 24 2 44 23 49 1 45 24 26 1 46 25 27 1 47 25 50 1 48 26 28 1 49 26 29 2 50 27 30 1 51 28 31 2 52 28 51 1 53 29 32 1 54 29 52 1 55 30 53 1 56 30 54 1 57 30 55 1 58 31 32 1 59 32 33 1 60 33 56 1 61 33 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1