@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443510 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.5688 -7.1895 3.9090 Cl 1 noname -0.0704 2 C1 9.3286 -7.3135 2.7559 C.2 1 noname 0.0060 3 C2 9.4916 -7.8974 1.4629 C.2 1 noname 0.0228 4 C3 8.1166 -6.6624 3.0900 C.2 1 noname 0.0078 5 N1 10.6106 -8.5964 1.0490 N.3 1 noname -0.1164 6 C4 8.4065 -7.7334 0.5739 C.2 1 noname 0.0258 7 N2 7.1055 -6.5603 2.1890 N.2 1 noname -0.2397 8 C5 11.1236 -8.5044 -0.2889 C.3 1 noname 0.0073 9 C6 11.3456 -9.4834 1.9050 C.3 1 noname 0.0032 10 N3 8.2025 -8.1504 -0.6800 N.3 1 noname -0.0146 11 C7 7.2424 -7.0783 0.9510 C.2 1 noname 0.0762 12 C8 11.1146 -9.8833 -0.9759 C.3 1 noname -0.0142 13 C9 11.4175 -10.8924 1.2931 C.3 1 noname -0.0396 14 C10 6.9804 -7.7483 -1.0750 C.2 1 noname -0.0131 15 N4 6.3743 -7.0863 -0.0699 N.2 1 noname -0.1842 16 C11 11.9685 -10.8473 -0.1379 C.3 1 noname -0.0467 17 C12 11.6755 -9.7883 -2.4059 C.3 1 noname 0.0171 18 C13 6.4403 -7.9943 -2.3480 C.2 1 noname 0.0313 19 N5 10.7495 -9.1322 -3.2479 N.3 1 noname 0.0001 20 C14 5.2072 -7.6262 -2.8880 C.2 1 noname 0.0389 21 C15 7.0713 -8.6853 -3.3710 C.2 1 noname -0.0499 22 S1 11.1175 -7.6671 -3.9819 S 1 noname -0.0662 23 N6 5.1472 -8.0842 -4.1510 N.2 1 noname -0.3207 24 C16 4.1101 -6.8692 -2.2739 C.3 1 noname 0.0458 25 N7 6.2482 -8.7052 -4.4300 N.3 1 noname -0.0287 26 O1 11.9084 -6.7931 -2.9158 O.2 1 noname -0.1946 27 O2 9.7784 -7.2441 -4.7269 O.2 1 noname -0.1946 28 C17 12.3145 -8.0811 -5.2579 C.3 1 noname 0.0602 29 C18 6.5191 -9.3072 -5.6840 C.3 1 noname -0.0372 30 H1 7.9905 -6.2373 4.0101 H 1 noname 0.0856 31 H2 12.1556 -8.1533 -0.2319 H 1 noname 0.0438 32 H3 10.5815 -7.7843 -0.9019 H 1 noname 0.0438 33 H4 10.8715 -9.6104 2.8771 H 1 noname 0.0434 34 H5 12.3566 -9.0983 2.0471 H 1 noname 0.0434 35 H6 8.8334 -8.6514 -1.2170 H 1 noname 0.1544 36 H7 10.0925 -10.2633 -1.0159 H 1 noname 0.0329 37 H8 12.0625 -11.5214 1.9081 H 1 noname 0.0280 38 H9 10.4164 -11.3254 1.2761 H 1 noname 0.0280 39 H10 11.9305 -11.8463 -0.5718 H 1 noname 0.0271 40 H11 13.0045 -10.5033 -0.1178 H 1 noname 0.0271 41 H12 11.8465 -10.7913 -2.7989 H 1 noname 0.0445 42 H13 12.6225 -9.2472 -2.3939 H 1 noname 0.0445 43 H14 9.8874 -9.5382 -3.4169 H 1 noname 0.1438 44 H15 8.0003 -9.1032 -3.3309 H 1 noname 0.0816 45 H16 4.3431 -6.5721 -1.2538 H 1 noname 0.0296 46 H17 3.9201 -5.9741 -2.8668 H 1 noname 0.0296 47 H18 3.2121 -7.4872 -2.2649 H 1 noname 0.0296 48 H19 11.8754 -8.8001 -5.9479 H 1 noname 0.0440 49 H20 12.5894 -7.1760 -5.7999 H 1 noname 0.0440 50 H21 13.2024 -8.5121 -4.7959 H 1 noname 0.0440 51 H22 7.5091 -9.7682 -5.6949 H 1 noname 0.0453 52 H23 5.7681 -10.0722 -5.8869 H 1 noname 0.0453 53 H24 6.4741 -8.5471 -6.4649 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 30 1 8 5 8 1 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 8 12 1 14 8 31 1 15 8 32 1 16 9 13 1 17 9 33 1 18 9 34 1 19 10 14 1 20 10 35 1 21 11 15 1 22 12 16 1 23 12 17 1 24 12 36 1 25 13 16 1 26 13 37 1 27 13 38 1 28 14 18 1 29 14 15 2 30 16 39 1 31 16 40 1 32 17 19 1 33 17 41 1 34 17 42 1 35 18 20 1 36 18 21 2 37 19 22 1 38 19 43 1 39 20 23 2 40 20 24 1 41 21 25 1 42 21 44 1 43 22 26 2 44 22 27 2 45 22 28 1 46 23 25 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 29 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1