@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443986 61 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.8408 -3.9110 9.3505 Cl 1 noname -0.0642 2 C1 20.1068 -5.4610 8.7146 C.2 1 noname 0.0349 3 C2 21.1608 -6.2821 9.1736 C.2 1 noname 0.0270 4 C3 19.2497 -5.9330 7.7005 C.2 1 noname -0.0097 5 F1 21.9838 -5.8920 10.1107 F 1 noname -0.1617 6 C4 21.3488 -7.5571 8.6106 C.2 1 noname -0.0008 7 C5 19.4237 -7.2150 7.1465 C.2 1 noname -0.0240 8 C6 20.4897 -8.0181 7.5996 C.2 1 noname -0.0392 9 N1 18.5755 -7.5940 6.1545 N.3 1 noname 0.0049 10 C7 17.9965 -8.8180 5.9965 C.2 1 noname 0.0442 11 N2 18.2344 -9.8200 6.8826 N.2 1 noname -0.2405 12 C8 17.1214 -9.0570 4.9135 C.2 1 noname -0.0127 13 C9 17.6743 -11.0450 6.7707 C.2 1 noname 0.0481 14 C10 16.5453 -10.3480 4.8196 C.2 1 noname 0.0543 15 C11 16.7983 -8.0869 3.9405 C.2 1 noname 0.0174 16 N3 16.8363 -11.2960 5.7407 N.2 1 noname -0.2501 17 C12 15.6662 -10.6560 3.7675 C.2 1 noname 0.0349 18 C13 15.9072 -8.3908 2.8945 C.2 1 noname 0.0245 19 C14 15.3561 -9.6889 2.7975 C.2 1 noname 0.0519 20 N4 15.6311 -7.4297 1.9795 N.3 1 noname -0.1249 21 O1 14.4980 -10.0339 1.7975 O.3 1 noname -0.2606 22 C15 14.3910 -6.9426 1.7095 C.2 1 noname 0.0444 23 C16 14.9620 -10.0798 0.4434 C.3 1 noname 0.0898 24 O2 13.4138 -7.3086 2.4036 O.2 1 noname -0.2728 25 N5 14.1859 -6.0805 0.6705 N.3 1 noname -0.0466 26 C17 13.7949 -10.2718 -0.5225 C.3 1 noname 0.0736 27 C18 15.8410 -11.3018 0.1555 C.3 1 noname -0.0003 28 C19 12.8878 -5.5705 0.3555 C.3 1 noname 0.0199 29 C20 15.2229 -5.6814 -0.2304 C.3 1 noname 0.0199 30 O3 14.4139 -10.8367 -1.6695 O.3 1 noname -0.3785 31 C21 15.4479 -11.7288 -1.2655 C.3 1 noname 0.0494 32 C22 12.5027 -6.0214 -1.0624 C.3 1 noname 0.0113 33 C23 14.8479 -6.1464 -1.6474 C.3 1 noname 0.0113 34 N6 13.5327 -5.5944 -2.0305 N.3 1 noname -0.3037 35 C24 13.1706 -6.0543 -3.3825 C.3 1 noname -0.0132 36 H1 18.4866 -5.3429 7.3626 H 1 noname 0.0656 37 H2 22.1128 -8.1520 8.9337 H 1 noname 0.0654 38 H3 20.6487 -8.9401 7.1916 H 1 noname 0.0640 39 H4 18.3195 -6.9049 5.5225 H 1 noname 0.1357 40 H5 17.8813 -11.7720 7.4568 H 1 noname 0.1062 41 H6 17.2023 -7.1498 3.9915 H 1 noname 0.0648 42 H7 15.2561 -11.5880 3.7026 H 1 noname 0.0673 43 H8 16.3761 -7.0707 1.4785 H 1 noname 0.1386 44 H9 15.4970 -9.1727 0.1585 H 1 noname 0.0633 45 H10 13.3148 -9.3217 -0.7574 H 1 noname 0.0593 46 H11 13.0698 -10.9718 -0.1054 H 1 noname 0.0593 47 H12 16.8980 -11.0387 0.2115 H 1 noname 0.0317 48 H13 15.6149 -12.1048 0.8586 H 1 noname 0.0317 49 H14 12.9147 -4.4803 0.3866 H 1 noname 0.0449 50 H15 12.1186 -5.9134 1.0506 H 1 noname 0.0449 51 H16 15.3048 -4.5943 -0.2233 H 1 noname 0.0449 52 H17 16.1969 -6.0994 0.0206 H 1 noname 0.0449 53 H18 15.0719 -12.7528 -1.2564 H 1 noname 0.0567 54 H19 16.2970 -11.6498 -1.9455 H 1 noname 0.0567 55 H20 12.3986 -7.1085 -1.0754 H 1 noname 0.0443 56 H21 11.5446 -5.5704 -1.3254 H 1 noname 0.0443 57 H22 15.6089 -5.7954 -2.3454 H 1 noname 0.0443 58 H23 14.8198 -7.2385 -1.6704 H 1 noname 0.0443 59 H24 12.2035 -5.6373 -3.6655 H 1 noname 0.0394 60 H25 13.1126 -7.1433 -3.4124 H 1 noname 0.0394 61 H26 13.9196 -5.7153 -4.0985 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 36 1 8 6 8 2 9 6 37 1 10 7 9 1 11 7 8 1 12 8 38 1 13 9 10 1 14 9 39 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 40 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 41 1 26 17 19 1 27 17 42 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 43 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 44 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 45 1 43 26 46 1 44 27 31 1 45 27 47 1 46 27 48 1 47 28 32 1 48 28 49 1 49 28 50 1 50 29 33 1 51 29 51 1 52 29 52 1 53 30 31 1 54 31 53 1 55 31 54 1 56 32 34 1 57 32 55 1 58 32 56 1 59 33 34 1 60 33 57 1 61 33 58 1 62 34 35 1 63 35 59 1 64 35 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1