@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443563 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.9535 -21.5906 -2.1538 Cl 1 noname -0.0595 2 C1 19.4754 -20.8475 -3.6108 C.2 1 noname 0.0585 3 C2 18.8234 -21.6595 -4.5687 C.2 1 noname 0.0567 4 C3 19.7164 -19.4655 -3.8817 C.2 1 noname 0.0363 5 F1 18.5803 -22.9294 -4.3727 F 1 noname -0.1575 6 C4 18.4043 -21.1144 -5.7897 C.2 1 noname 0.0110 7 C5 19.2704 -18.9354 -5.1277 C.2 1 noname 0.0051 8 C6 20.4034 -18.5834 -2.8857 C.3 1 noname 0.0912 9 C7 18.6253 -19.7614 -6.0666 C.2 1 noname -0.0088 10 Cl2 19.4353 -17.3084 -5.5876 Cl 1 noname -0.0802 11 O1 21.6213 -19.1914 -2.4296 O.3 1 noname -0.2266 12 C8 19.4613 -18.2274 -1.7156 C.3 1 noname -0.0337 13 C9 22.5433 -18.4913 -1.7096 C.2 1 noname 0.0732 14 N1 22.4613 -17.1462 -1.5575 N.2 1 noname -0.2073 15 C10 23.6242 -19.1523 -1.1065 C.2 1 noname 0.0751 16 C11 23.3482 -16.3842 -0.8595 C.2 1 noname 0.0171 17 N2 24.5212 -18.4222 -0.4025 N.2 1 noname -0.2393 18 N3 23.7822 -20.4792 -1.2115 N.3 1 noname -0.0985 19 C12 23.1492 -14.9731 -0.7824 C.2 1 noname -0.0204 20 C13 24.4232 -17.0782 -0.2564 C.2 1 noname 0.0169 21 C14 21.9711 -14.4031 -1.3334 C.2 1 noname -0.0061 22 C15 24.0951 -14.0981 -0.1804 C.2 1 noname -0.0314 23 C16 21.7751 -13.0160 -1.2734 C.2 1 noname -0.0041 24 C17 23.8851 -12.7061 -0.1283 C.2 1 noname -0.0360 25 N4 20.7570 -12.2879 -1.7253 N.3 1 noname -0.1344 26 C18 22.7121 -12.1740 -0.6853 C.2 1 noname -0.0136 27 C19 20.9870 -10.9909 -1.4612 C.2 1 noname 0.1346 28 C20 22.2760 -10.7689 -0.7643 C.3 1 noname 0.0731 29 O2 20.1839 -10.0878 -1.7832 O.2 1 noname -0.2722 30 C21 22.0959 -10.1478 0.6407 C.3 1 noname -0.0222 31 C22 23.2630 -9.9178 -1.5982 C.3 1 noname -0.0222 32 C23 21.7529 -8.6518 0.5528 C.3 1 noname -0.0008 33 C24 22.8699 -8.4328 -1.5901 C.3 1 noname -0.0008 34 N5 22.7948 -7.9307 -0.2031 N.3 1 noname -0.3062 35 C25 22.4908 -6.4897 -0.2150 C.3 1 noname -0.0133 36 H1 17.9333 -21.7004 -6.4806 H 1 noname 0.0654 37 H2 20.6883 -17.6374 -3.3436 H 1 noname 0.0659 38 H3 18.3042 -19.3863 -6.9606 H 1 noname 0.0639 39 H4 18.5313 -17.8093 -2.1036 H 1 noname 0.0260 40 H5 19.2343 -19.1053 -1.1126 H 1 noname 0.0260 41 H6 19.9353 -17.4813 -1.0776 H 1 noname 0.0260 42 H7 24.5371 -20.9111 -0.7855 H 1 noname 0.1259 43 H8 23.1381 -21.0022 -1.7144 H 1 noname 0.1259 44 H9 25.1311 -16.5921 0.2905 H 1 noname 0.0863 45 H10 21.2591 -14.9860 -1.7763 H 1 noname 0.0646 46 H11 24.9570 -14.4611 0.2236 H 1 noname 0.0629 47 H12 24.5780 -12.0940 0.3026 H 1 noname 0.0626 48 H13 19.9720 -12.6349 -2.1753 H 1 noname 0.1371 49 H14 23.0269 -10.2448 1.2017 H 1 noname 0.0294 50 H15 21.3049 -10.6658 1.1887 H 1 noname 0.0294 51 H16 23.2969 -10.2738 -2.6301 H 1 noname 0.0294 52 H17 24.2639 -10.0008 -1.1701 H 1 noname 0.0294 53 H18 20.7788 -8.5217 0.0778 H 1 noname 0.0430 54 H19 21.7009 -8.2537 1.5678 H 1 noname 0.0430 55 H20 23.6308 -7.8747 -2.1361 H 1 noname 0.0430 56 H21 21.9108 -8.2997 -2.0951 H 1 noname 0.0430 57 H22 23.2708 -5.9546 -0.7570 H 1 noname 0.0394 58 H23 21.5288 -6.3056 -0.6960 H 1 noname 0.0394 59 H24 22.4577 -6.1126 0.8079 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 15 17 2 24 15 18 1 25 16 19 1 26 16 20 2 27 17 20 1 28 18 42 1 29 18 43 1 30 19 21 2 31 19 22 1 32 20 44 1 33 21 23 1 34 21 45 1 35 22 24 2 36 22 46 1 37 23 25 1 38 23 26 2 39 24 26 1 40 24 47 1 41 25 27 1 42 25 48 1 43 26 28 1 44 27 29 2 45 27 28 1 46 28 30 1 47 28 31 1 48 30 32 1 49 30 49 1 50 30 50 1 51 31 33 1 52 31 51 1 53 31 52 1 54 32 34 1 55 32 53 1 56 32 54 1 57 33 34 1 58 33 55 1 59 33 56 1 60 34 35 1 61 35 57 1 62 35 58 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1