@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443560 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 28.3927 -15.9889 0.5391 Cl 1 noname -0.0595 2 C1 29.3286 -15.0619 -0.5417 C.2 1 noname 0.0585 3 C2 30.4815 -15.6728 -1.0896 C.2 1 noname 0.0567 4 C3 28.9966 -13.7159 -0.8826 C.2 1 noname 0.0363 5 F1 30.8305 -16.9027 -0.8116 F 1 noname -0.1575 6 C4 31.3094 -14.9608 -1.9665 C.2 1 noname 0.0110 7 C5 29.8585 -13.0149 -1.7765 C.2 1 noname 0.0050 8 C6 27.7836 -13.0449 -0.3136 C.3 1 noname 0.0896 9 C7 31.0004 -13.6408 -2.3075 C.2 1 noname -0.0088 10 Cl2 29.6064 -11.4139 -2.2865 Cl 1 noname -0.0802 11 O1 26.9926 -12.4718 -1.3665 O.3 1 noname -0.2591 12 C8 28.1725 -12.0058 0.7603 C.3 1 noname -0.0338 13 C9 25.7786 -11.9218 -1.0904 C.2 1 noname 0.0202 14 C10 24.6486 -12.7067 -0.8034 C.2 1 noname 0.0490 15 C11 25.6375 -10.5258 -1.1044 C.2 1 noname -0.0029 16 N1 23.4686 -12.1027 -0.5274 N.2 1 noname -0.2573 17 N2 24.7115 -14.0446 -0.8024 N.3 1 noname -0.1075 18 C12 24.4025 -9.8988 -0.8134 C.2 1 noname -0.0335 19 C13 23.3155 -10.7557 -0.5213 C.2 1 noname -0.0079 20 C14 24.2635 -8.4758 -0.8133 C.2 1 noname -0.0313 21 C15 23.0345 -7.8618 -1.1723 C.2 1 noname -0.0186 22 C16 25.3504 -7.6337 -0.4553 C.2 1 noname -0.0442 23 C17 22.9295 -6.4628 -1.1673 C.2 1 noname -0.0083 24 C18 25.2323 -6.2298 -0.4572 C.2 1 noname -0.0402 25 N3 21.8854 -5.6937 -1.4672 N.3 1 noname -0.1348 26 C19 24.0054 -5.6527 -0.8192 C.2 1 noname -0.0212 27 C20 22.2294 -4.4028 -1.3312 C.2 1 noname 0.1346 28 C21 23.6373 -4.2277 -0.9012 C.3 1 noname 0.0731 29 O2 21.4294 -3.4678 -1.5521 O.2 1 noname -0.2722 30 C22 23.7602 -3.5297 0.4727 C.3 1 noname -0.0222 31 C23 24.4902 -3.4827 -1.9551 C.3 1 noname -0.0222 32 C24 23.4892 -2.0207 0.3638 C.3 1 noname -0.0008 33 C25 24.1832 -1.9757 -1.9600 C.3 1 noname -0.0008 34 N4 24.4031 -1.4037 -0.6171 N.3 1 noname -0.3062 35 C26 24.1791 0.0522 -0.6560 C.3 1 noname -0.0133 36 H1 32.1424 -15.4017 -2.3605 H 1 noname 0.0654 37 H2 27.1446 -13.7628 0.1943 H 1 noname 0.0658 38 H3 31.6193 -13.1428 -2.9494 H 1 noname 0.0639 39 H4 28.8244 -12.4668 1.5043 H 1 noname 0.0260 40 H5 28.6814 -11.1518 0.3184 H 1 noname 0.0260 41 H6 27.2725 -11.6518 1.2633 H 1 noname 0.0260 42 H7 26.4584 -9.9648 -1.3354 H 1 noname 0.0658 43 H8 23.9175 -14.5655 -0.6033 H 1 noname 0.1258 44 H9 25.5485 -14.4905 -1.0073 H 1 noname 0.1258 45 H10 22.3975 -10.3737 -0.2902 H 1 noname 0.0846 46 H11 22.2235 -8.4187 -1.4462 H 1 noname 0.0646 47 H12 26.2463 -8.0367 -0.1763 H 1 noname 0.0629 48 H13 26.0243 -5.6427 -0.1952 H 1 noname 0.0626 49 H14 21.0114 -6.0127 -1.7401 H 1 noname 0.1371 50 H15 24.7741 -3.6597 0.8558 H 1 noname 0.0294 51 H16 23.0602 -3.9676 1.1878 H 1 noname 0.0294 52 H17 24.3062 -3.8876 -2.9520 H 1 noname 0.0294 53 H18 25.5482 -3.6076 -1.7191 H 1 noname 0.0294 54 H19 22.4512 -1.8507 0.0738 H 1 noname 0.0430 55 H20 23.6551 -1.5717 1.3438 H 1 noname 0.0430 56 H21 24.8531 -1.4937 -2.6730 H 1 noname 0.0430 57 H22 23.1542 -1.8077 -2.2810 H 1 noname 0.0430 58 H23 24.8610 0.5112 -1.3729 H 1 noname 0.0394 59 H24 23.1501 0.2723 -0.9490 H 1 noname 0.0394 60 H25 24.3691 0.4802 0.3279 H 1 noname 0.0394 @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 8 1 8 6 9 2 9 6 36 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 37 1 15 9 38 1 16 11 13 1 17 12 39 1 18 12 40 1 19 12 41 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 42 1 26 16 19 2 27 17 43 1 28 17 44 1 29 18 20 1 30 18 19 1 31 19 45 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 46 1 36 22 24 2 37 22 47 1 38 23 25 1 39 23 26 2 40 24 26 1 41 24 48 1 42 25 27 1 43 25 49 1 44 26 28 1 45 27 29 2 46 27 28 1 47 28 30 1 48 28 31 1 49 30 32 1 50 30 50 1 51 30 51 1 52 31 33 1 53 31 52 1 54 31 53 1 55 32 34 1 56 32 54 1 57 32 55 1 58 33 34 1 59 33 56 1 60 33 57 1 61 34 35 1 62 35 58 1 63 35 59 1 64 35 60 1 @SUBSTRUCTURE 1 noname 1