@MOLECULE 50357658 53 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.1847 -1.1966 -4.7809 Cl 1 noname -0.0365 2 C1 6.4338 0.4105 -5.2296 C.2 1 noname 0.0512 3 N1 7.1866 0.6842 -6.3501 N.2 1 noname -0.2212 4 C2 5.8619 1.4434 -4.4422 C.2 1 noname 0.0422 5 C3 7.4408 1.9602 -6.7880 C.2 1 noname 0.0003 6 N2 5.1264 1.1957 -3.3499 N.3 1 noname 0.0935 7 C4 6.1302 2.7618 -4.9026 C.2 1 noname -0.0068 8 C5 6.9156 3.0940 -6.0729 C.2 1 noname -0.0061 9 S1 3.5104 1.0471 -3.7847 S 1 noname -0.0973 10 C6 7.1614 4.4732 -6.5109 C.2 1 noname -0.0257 11 O1 3.3339 -0.2050 -4.7486 O.2 1 noname -0.1952 12 O2 3.0409 2.3663 -4.5381 O.2 1 noname -0.1952 13 C7 2.5494 0.8213 -2.3641 C.2 1 noname 0.0164 14 C8 6.6058 5.5759 -5.7877 C.2 1 noname 0.0095 15 C9 7.9573 4.7819 -7.6817 C.2 1 noname -0.0333 16 C10 1.2062 0.4828 -2.4801 C.2 1 noname 0.0312 17 C11 3.1203 0.9785 -1.1065 C.2 1 noname 0.0312 18 C12 6.8552 6.8797 -6.2489 C.2 1 noname 0.0593 19 C13 8.2259 6.0947 -8.1440 C.2 1 noname -0.0083 20 C14 0.4341 0.3014 -1.3387 C.2 1 noname 0.0165 21 C15 2.3482 0.7970 0.0349 C.2 1 noname 0.0165 22 N3 6.3205 7.9098 -5.6006 N.2 1 noname -0.2418 23 C16 7.6642 7.1586 -7.3977 C.2 1 noname 0.0197 24 C17 1.0050 0.4585 -0.0811 C.2 1 noname 0.0511 25 C18 6.5427 9.1955 -5.9610 C.2 1 noname 0.0495 26 N4 7.8700 8.4613 -7.7543 N.2 1 noname -0.2341 27 F1 0.2823 0.2887 0.9872 F 1 noname -0.1621 28 N5 6.0342 10.0648 -5.1004 N.3 1 noname -0.0880 29 C19 7.3465 9.5213 -7.0800 C.2 1 noname 0.0121 30 C20 4.7072 10.5933 -5.3029 C.3 1 noname 0.0282 31 C21 6.7485 10.1583 -3.8545 C.3 1 noname 0.0282 32 C22 3.9491 10.8324 -3.9474 C.3 1 noname 0.0599 33 C23 5.8127 9.6245 -2.7290 C.3 1 noname 0.0599 34 O3 4.4069 10.0302 -2.8192 O.3 1 noname -0.3786 35 H1 8.0480 2.0711 -7.6863 H 1 noname 0.0846 36 H2 5.6300 1.1389 -2.4763 H 1 noname 0.1507 37 H3 5.7033 3.5757 -4.3166 H 1 noname 0.0647 38 H4 5.9991 5.4242 -4.8950 H 1 noname 0.0652 39 H5 8.3871 3.9634 -8.2592 H 1 noname 0.0629 40 H6 0.7585 0.3596 -3.4663 H 1 noname 0.0640 41 H7 4.1736 1.2439 -1.0155 H 1 noname 0.0640 42 H8 8.8344 6.2772 -9.0298 H 1 noname 0.0646 43 H9 -0.6192 0.0359 -1.4297 H 1 noname 0.0653 44 H10 2.7959 0.9202 1.0211 H 1 noname 0.0653 45 H11 7.5525 10.5404 -7.4072 H 1 noname 0.0873 46 H12 4.8671 11.5653 -5.7697 H 1 noname 0.0459 47 H13 4.1790 9.8088 -5.8448 H 1 noname 0.0459 48 H14 7.5972 9.4806 -3.9473 H 1 noname 0.0459 49 H15 6.9163 11.2222 -3.6875 H 1 noname 0.0459 50 H16 4.1593 11.8577 -3.6430 H 1 noname 0.0580 51 H17 2.9192 10.5091 -4.0987 H 1 noname 0.0580 52 H18 5.7846 8.5401 -2.8357 H 1 noname 0.0580 53 H19 6.1599 10.0716 -1.7975 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 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 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 2 23 18 23 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 2 29 24 27 1 30 25 28 1 31 25 29 2 32 26 29 1 33 28 30 1 34 28 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 14 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 29 45 1 50 30 46 1 51 30 47 1 52 31 48 1 53 31 49 1 54 32 50 1 55 32 51 1 56 33 52 1 57 33 53 1 @SUBSTRUCTURE 1 noname 1