@MOLECULE 48 50 1 SMALL USER_CHARGES @ATOM 1 C1 -12.8634 1.8788 4.0090 C.3 1 noname -0.0085 2 N1 -12.1605 2.9320 3.3665 N.3 1 noname -0.0706 3 C2 -11.1005 3.6041 3.8949 C.2 1 noname 0.0408 4 O1 -10.6885 3.3172 5.0455 O.2 1 noname -0.2855 5 C3 -10.4506 4.5998 3.1288 C.2 1 noname 0.0559 6 N2 -11.0483 5.0640 1.9964 N.2 1 noname -0.2259 7 C4 -10.4980 5.9973 1.1824 C.2 1 noname 0.0203 8 C5 -9.2319 6.5250 1.4890 C.2 1 noname 0.0202 9 C6 -8.5555 6.0657 2.6402 C.2 1 noname 0.0370 10 C7 -9.1838 5.1223 3.4778 C.2 1 noname 0.0471 11 O2 -7.3010 6.5181 2.9655 O.3 1 noname -0.2016 12 C8 -6.3375 5.8474 2.2531 C.2 1 noname 0.0054 13 C9 -5.8963 4.5619 2.6358 C.2 1 noname -0.0153 14 C10 -4.9639 3.8637 1.8459 C.2 1 noname -0.0222 15 C11 -4.4398 4.4470 0.6736 C.2 1 noname -0.0277 16 C12 -4.8430 5.7570 0.3199 C.2 1 noname -0.0222 17 C13 -5.7762 6.4539 1.1112 C.2 1 noname -0.0153 18 N3 -3.6601 3.6597 -0.1173 N.3 1 noname -0.1286 19 C14 -2.6954 4.0204 -1.0092 C.2 1 noname 0.1198 20 O3 -2.4774 3.1981 -1.9258 O.2 1 noname -0.2544 21 N4 -1.9327 5.1489 -1.0391 N.3 1 noname -0.1253 22 C15 -1.6272 5.9880 -0.0097 C.2 1 noname -0.0099 23 C16 -1.2547 5.4992 1.2628 C.2 1 noname 0.0099 24 C17 -0.8042 6.3614 2.2963 C.2 1 noname 0.0292 25 C18 -0.7935 7.7622 2.0353 C.2 1 noname 0.0216 26 C19 -1.1819 8.2558 0.7730 C.2 1 noname -0.0118 27 C20 -1.5744 7.3744 -0.2484 C.2 1 noname -0.0220 28 Cl1 -0.3159 8.9172 3.1871 Cl 1 noname -0.0748 29 C21 -0.3427 5.8033 3.6072 C.3 1 noname 0.4176 30 F1 -0.4042 4.4325 3.7190 F 1 noname -0.1660 31 F2 0.9713 6.1432 3.8353 F 1 noname -0.1660 32 F3 -1.1243 6.2977 4.6236 F 1 noname -0.1660 33 H1 -12.7851 1.9961 5.0898 H 1 noname 0.0396 34 H2 -13.9126 1.9100 3.7152 H 1 noname 0.0396 35 H3 -12.4321 0.9219 3.7152 H 1 noname 0.0396 36 H4 -12.4418 3.2321 2.4440 H 1 noname 0.1310 37 H5 -11.0592 6.3152 0.3037 H 1 noname 0.0840 38 H6 -8.7813 7.2791 0.8437 H 1 noname 0.0666 39 H7 -8.6908 4.7972 4.3939 H 1 noname 0.0674 40 H8 -6.2786 4.1047 3.5485 H 1 noname 0.0650 41 H9 -4.6457 2.8648 2.1441 H 1 noname 0.0640 42 H10 -4.4311 6.2335 -0.5698 H 1 noname 0.0640 43 H11 -6.0657 7.4686 0.8383 H 1 noname 0.0650 44 H12 -3.8202 2.6663 -0.0300 H 1 noname 0.1385 45 H13 -1.5446 5.3947 -1.9385 H 1 noname 0.1385 46 H14 -1.3165 4.4276 1.4523 H 1 noname 0.0646 47 H15 -1.1787 9.3295 0.5850 H 1 noname 0.0638 48 H16 -1.8391 7.7678 -1.2298 H 1 noname 0.0639 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 5 10 1 11 9 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 15 16 1 17 16 17 2 18 12 17 1 19 15 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 21 22 1 24 22 23 2 25 23 24 1 26 24 25 2 27 25 26 1 28 26 27 2 29 22 27 1 30 25 28 1 31 24 29 1 32 29 30 1 33 29 31 1 34 29 32 1 35 1 33 1 36 1 34 1 37 1 35 1 38 2 36 1 39 7 37 1 40 8 38 1 41 10 39 1 42 13 40 1 43 14 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 21 45 1 48 23 46 1 49 26 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1