@MOLECULE 50032825 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.6700 3.5080 0.1372 Cl 1 noname -0.0750 2 C1 7.6315 1.9263 -0.4482 C.2 1 noname 0.0109 3 C2 6.4212 1.2493 -0.5424 C.2 1 noname 0.0100 4 C3 8.8102 1.3000 -0.8364 C.2 1 noname -0.0216 5 N1 5.2849 1.8531 -0.1682 N.3 1 noname -0.1180 6 C4 6.3895 -0.0539 -1.0247 C.2 1 noname -0.0263 7 C5 8.7785 -0.0032 -1.3188 C.2 1 noname -0.0525 8 C6 4.1181 1.2005 -0.2589 C.2 1 noname 0.1227 9 C7 7.5681 -0.6802 -1.4129 C.2 1 noname -0.0521 10 O1 4.0896 0.0285 -0.6927 O.2 1 noname -0.2540 11 N2 2.9024 1.8464 0.1414 N.3 1 noname -0.1112 12 C8 1.6422 1.3392 0.1172 C.2 1 noname 0.0349 13 C9 0.4606 2.0646 0.0030 C.2 1 noname 0.0472 14 C10 1.3029 0.0081 0.1456 C.2 1 noname -0.0446 15 N3 -0.5166 1.1450 -0.0646 N.2 1 noname -0.2784 16 N4 -0.0315 -0.0730 0.0199 N.3 1 noname -0.0030 17 C11 -0.7297 -1.2659 -0.0084 C.2 1 noname 0.0000 18 C12 -2.1385 -1.1975 -0.1478 C.2 1 noname -0.0050 19 C13 -0.1273 -2.5850 0.0939 C.2 1 noname -0.0305 20 C14 -2.8993 -2.3985 -0.1574 C.2 1 noname -0.0093 21 C15 -0.8560 -3.8035 0.0756 C.2 1 noname -0.0441 22 C16 -4.3391 -2.4318 -0.2806 C.2 1 noname 0.0134 23 C17 -2.2586 -3.6620 -0.0479 C.2 1 noname -0.0388 24 O2 -4.9918 -3.3594 -0.8059 O.2 1 noname -0.2958 25 N5 -4.9183 -1.2259 0.2973 N.3 1 noname -0.0739 26 C18 -6.3504 -1.2849 0.1360 C.3 1 noname 0.0393 27 C19 -6.9692 0.0396 0.5200 C.3 1 noname 0.0124 28 C20 -6.8963 -1.0346 -1.2743 C.3 1 noname 0.0124 29 N6 -7.3728 0.2902 -0.8721 N.3 1 noname -0.3134 30 H1 9.7593 1.8309 -0.7625 H 1 noname 0.0638 31 H2 5.3080 2.8000 0.1823 H 1 noname 0.1385 32 H3 5.4404 -0.5848 -1.0986 H 1 noname 0.0639 33 H4 9.7027 -0.4943 -1.6232 H 1 noname 0.0623 34 H5 7.5433 -1.7021 -1.7912 H 1 noname 0.0623 35 H6 2.9390 2.7936 0.4902 H 1 noname 0.1386 36 H7 0.3264 3.1459 -0.0277 H 1 noname 0.0874 37 H8 1.9785 -0.8408 0.2503 H 1 noname 0.0831 38 H9 -2.6321 -0.2307 -0.2466 H 1 noname 0.0651 39 H10 0.9552 -2.6667 0.1920 H 1 noname 0.0643 40 H11 -0.3732 -4.7779 0.1510 H 1 noname 0.0623 41 H12 -2.8708 -4.5637 -0.0591 H 1 noname 0.0630 42 H13 -4.4102 -0.4723 0.7377 H 1 noname 0.1317 43 H14 -6.5066 -2.2382 0.6409 H 1 noname 0.0496 44 H15 -7.8493 -0.1115 1.1450 H 1 noname 0.0444 45 H16 -6.2015 0.7517 0.8227 H 1 noname 0.0444 46 H17 -6.0860 -0.9373 -1.9968 H 1 noname 0.0444 47 H18 -7.7424 -1.6874 -1.4888 H 1 noname 0.0444 48 H19 -7.8047 1.0633 -1.3579 H 1 noname 0.1223 @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 5 8 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 25 26 1 29 26 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 4 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 11 35 1 39 13 36 1 40 14 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 23 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 29 48 1 @SUBSTRUCTURE 1 noname 1