@MOLECULE 125452 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.7132 -3.4306 -3.1360 Cl 1 noname -0.0430 2 C1 -0.5337 -2.9258 -2.0406 C.2 1 noname 0.0270 3 N1 0.6339 -3.6407 -1.9162 N.2 1 noname -0.2252 4 C2 -0.7544 -1.7575 -1.2476 C.2 1 noname 0.0380 5 C3 1.6696 -3.2916 -1.0738 C.2 1 noname -0.0085 6 N2 -1.8922 -1.0537 -1.3234 N.3 1 noname 0.0969 7 C4 0.2990 -1.3868 -0.3772 C.2 1 noname -0.0142 8 C5 1.5417 -2.1017 -0.2906 C.2 1 noname 0.0055 9 S1 -1.7374 0.1361 -2.4993 S 1 noname -0.0402 10 N3 2.6058 -1.6938 0.4772 N.3 1 noname 0.0210 11 O1 -3.1760 0.6977 -2.8776 O.2 1 noname -0.1907 12 O2 -0.8365 1.3206 -1.9394 O.2 1 noname -0.1907 13 C6 -0.9629 -0.5657 -3.9647 C.3 1 noname 0.0605 14 C7 2.5622 -0.6027 1.2982 C.2 1 noname 0.0776 15 N4 2.3672 0.5955 0.6591 N.2 1 noname -0.2342 16 C8 2.4311 -0.6674 2.7231 C.2 1 noname 0.0532 17 C9 1.9597 1.7385 1.2763 C.2 1 noname 0.0270 18 N5 2.0320 0.5181 3.3095 N.2 1 noname -0.2217 19 C10 2.5836 -1.8521 3.5383 C.2 1 noname 0.0377 20 C11 1.7463 1.6945 2.6668 C.2 1 noname 0.0063 21 N6 2.4618 -1.7143 4.9087 N.2 1 noname -0.2489 22 C12 2.8524 -3.1491 2.9872 C.2 1 noname 0.0038 23 C13 2.6366 -2.7355 5.8071 C.2 1 noname 0.0580 24 C14 3.0334 -4.2042 3.9099 C.2 1 noname 0.0428 25 N7 2.9346 -3.9561 5.2594 N.2 1 noname -0.2435 26 C15 2.5135 -2.5362 7.2482 C.3 1 noname 0.0672 27 N8 3.3004 -5.4421 3.4718 N.3 1 noname -0.1157 28 H1 2.5523 -3.9295 -1.0289 H 1 noname 0.0857 29 H2 -2.6316 -1.3318 -0.6941 H 1 noname 0.1503 30 H3 0.1464 -0.5119 0.2547 H 1 noname 0.0658 31 H4 3.4648 -2.2235 0.4360 H 1 noname 0.1358 32 H5 -0.9938 -1.6537 -3.9062 H 1 noname 0.0440 33 H6 -1.4997 -0.2342 -4.8535 H 1 noname 0.0440 34 H7 0.0739 -0.2342 -4.0217 H 1 noname 0.0440 35 H8 1.8118 2.6433 0.6869 H 1 noname 0.0856 36 H9 1.3701 2.5482 3.2305 H 1 noname 0.0856 37 H10 2.9162 -3.3253 1.9134 H 1 noname 0.0679 38 H11 2.4710 -3.5047 7.7466 H 1 noname 0.0312 39 H12 3.3757 -1.9776 7.6126 H 1 noname 0.0312 40 H13 1.6021 -1.9776 7.4613 H 1 noname 0.0312 41 H14 2.5460 -6.0930 3.3066 H 1 noname 0.1257 42 H15 4.2560 -5.7242 3.3066 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 2 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 25 1 30 5 28 1 31 6 29 1 32 7 30 1 33 10 31 1 34 13 32 1 35 13 33 1 36 13 34 1 37 17 35 1 38 20 36 1 39 22 37 1 40 26 38 1 41 26 39 1 42 26 40 1 43 27 41 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1