@MOLECULE 50121212 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.4542 -3.6966 0.4062 Cl 1 noname -0.0726 2 C1 1.6818 -2.5442 0.5099 C.2 1 noname 0.0237 3 C2 2.5819 -2.3049 -0.5666 C.2 1 noname 0.0297 4 C3 1.8759 -1.7587 1.6741 C.2 1 noname -0.0004 5 N1 3.5888 -1.3672 -0.4416 N.2 1 noname -0.2424 6 C4 2.8700 -0.7270 1.7325 C.2 1 noname -0.0037 7 C5 3.7851 -0.5683 0.6583 C.2 1 noname 0.0071 8 C6 2.8944 0.2932 2.8227 C.3 1 noname 0.0328 9 N2 2.4765 1.5843 2.3090 N.3 1 noname -0.0904 10 C7 1.1517 1.7422 1.9112 C.2 1 noname -0.0680 11 C8 3.5043 2.4921 1.8493 C.3 1 noname 0.1140 12 N3 0.1297 1.1648 2.6069 N.2 1 noname -0.2232 13 N4 0.8408 2.3402 0.7039 N.3 1 noname 0.0499 14 C9 3.7709 3.7390 2.7186 C.3 1 noname 0.4042 15 C10 3.3113 2.8822 0.3592 C.3 1 noname -0.0144 16 C11 -1.1591 1.1352 2.1514 C.2 1 noname -0.0177 17 C12 -0.4427 2.3645 0.2068 C.2 1 noname 0.0664 18 C13 1.8360 2.9864 -0.1189 C.3 1 noname 0.0154 19 F1 4.1571 3.3466 3.9742 F 1 noname -0.1692 20 F2 2.6261 4.4884 2.8059 F 1 noname -0.1692 21 F3 4.7661 4.4896 2.1480 F 1 noname -0.1692 22 N5 -2.0747 0.4977 2.9541 N.3 1 noname -0.1035 23 C14 -1.4899 1.7308 0.9073 C.2 1 noname 0.0722 24 O1 -0.6812 2.9513 -0.8709 O.2 1 noname -0.2879 25 C15 -2.4730 -0.8824 2.6816 C.3 1 noname 0.0365 26 C16 -2.4154 1.1585 4.1950 C.3 1 noname 0.0284 27 C17 -2.4778 -1.7712 3.9744 C.3 1 noname 0.0625 28 C18 -3.8758 -1.0111 2.0547 C.3 1 noname -0.0469 29 C19 -2.0103 0.2570 5.4032 C.3 1 noname 0.0599 30 O2 -1.7894 -1.1589 5.1063 O.3 1 noname -0.3783 31 H1 2.4984 -2.8510 -1.5061 H 1 noname 0.0855 32 H2 1.2471 -1.9523 2.5431 H 1 noname 0.0642 33 H3 4.6107 0.1430 0.6773 H 1 noname 0.0842 34 H4 2.1410 0.0000 3.5537 H 1 noname 0.0486 35 H5 3.9339 0.4112 3.1287 H 1 noname 0.0486 36 H6 4.3626 1.8361 1.9942 H 1 noname 0.0567 37 H7 3.7191 3.8889 0.2673 H 1 noname 0.0299 38 H8 3.7463 2.0636 -0.2141 H 1 noname 0.0299 39 H9 1.7752 2.4505 -1.0661 H 1 noname 0.0441 40 H10 1.5650 4.0411 -0.0711 H 1 noname 0.0441 41 H11 -2.5036 1.7028 0.5074 H 1 noname 0.0708 42 H12 -1.7009 -1.1598 1.9640 H 1 noname 0.0492 43 H13 -1.7983 2.0566 4.2228 H 1 noname 0.0459 44 H14 -3.5020 1.2439 4.1878 H 1 noname 0.0459 45 H15 -3.5139 -1.8609 4.3010 H 1 noname 0.0582 46 H16 -1.8967 -2.6664 3.7532 H 1 noname 0.0582 47 H17 -4.6225 -1.0796 2.8458 H 1 noname 0.0247 48 H18 -4.0796 -0.1361 1.4375 H 1 noname 0.0247 49 H19 -3.9170 -1.9086 1.4375 H 1 noname 0.0247 50 H20 -1.0368 0.6104 5.7431 H 1 noname 0.0580 51 H21 -2.8585 0.2539 6.0878 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 1 10 9 10 1 11 11 9 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 14 21 1 22 15 18 1 23 16 22 1 24 16 23 2 25 17 24 2 26 17 23 1 27 25 22 1 28 22 26 1 29 25 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 29 30 1 34 3 31 1 35 4 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 11 36 1 40 15 37 1 41 15 38 1 42 18 39 1 43 18 40 1 44 23 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1