@MOLECULE 122469 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.6144 -4.8343 -0.1003 Cl 1 noname -0.0355 2 C1 3.7718 -3.3810 0.0540 C.2 1 noname 0.0536 3 N1 4.3823 -2.2059 -0.3289 N.2 1 noname -0.2183 4 C2 2.4521 -3.3981 0.5747 C.2 1 noname 0.0456 5 C3 3.7755 -0.9725 -0.2436 C.2 1 noname 0.0069 6 N2 1.8393 -4.5275 0.9547 N.3 1 noname 0.0961 7 C4 1.8338 -2.1269 0.6610 C.2 1 noname 0.0002 8 C5 2.4395 -0.8820 0.2663 C.2 1 noname 0.0026 9 S1 1.0076 -5.1800 -0.3510 S 1 noname -0.1235 10 C6 1.7303 0.3731 0.3866 C.2 1 noname -0.0705 11 O1 -0.0587 -6.2361 0.1740 O.2 1 noname -0.1906 12 O2 2.0347 -5.9036 -1.3255 O.2 1 noname -0.1906 13 N3 0.1930 -3.9141 -1.2076 N.3 1 noname 0.0118 14 N4 0.4679 0.6182 0.8132 N.3 1 noname -0.1085 15 C7 2.2145 1.6585 0.0791 C.2 1 noname 0.0234 16 C8 -0.7469 -4.4985 -2.1628 C.3 1 noname 0.0057 17 C9 1.1741 -3.1011 -1.9245 C.3 1 noname 0.0057 18 C10 0.2111 1.9576 0.7858 C.2 1 noname 0.0024 19 C11 -0.5012 -0.2526 1.2264 C.2 1 noname -0.0658 20 N5 1.2881 2.5889 0.3296 N.2 1 noname -0.2271 21 C12 -0.9883 2.5977 1.1630 C.2 1 noname -0.0028 22 C13 -1.7867 0.2330 1.6343 C.2 1 noname -0.0331 23 C14 -1.9657 1.6740 1.5839 C.2 1 noname 0.0105 24 C15 -2.8452 -0.6725 2.0710 C.2 1 noname -0.0197 25 C16 -3.2592 2.2066 2.0021 C.3 1 noname 0.0111 26 C17 -4.1308 -0.1388 2.4737 C.2 1 noname -0.0122 27 C18 -2.6219 -2.1048 2.1056 C.2 1 noname -0.0122 28 C19 -5.1580 -1.0092 2.8976 C.2 1 noname 0.0016 29 C20 -3.6537 -2.9704 2.5308 C.2 1 noname 0.0016 30 N6 -4.8339 -2.3508 2.8909 N.2 1 noname -0.2529 31 H1 4.3351 -0.0957 -0.5694 H 1 noname 0.0846 32 H2 1.9645 -4.8004 1.9191 H 1 noname 0.1517 33 H3 0.8195 -2.1051 1.0597 H 1 noname 0.0648 34 H4 3.2015 1.9069 -0.3114 H 1 noname 0.0860 35 H5 -1.5507 -4.9983 -1.6222 H 1 noname 0.0409 36 H6 -1.1653 -3.7107 -2.7892 H 1 noname 0.0409 37 H7 -0.2255 -5.2223 -2.7892 H 1 noname 0.0409 38 H8 1.8059 -2.5775 -1.2070 H 1 noname 0.0409 39 H9 1.7918 -3.7451 -2.5505 H 1 noname 0.0409 40 H10 0.6561 -2.3746 -2.5505 H 1 noname 0.0409 41 H11 -0.2537 -1.3141 1.2305 H 1 noname 0.0802 42 H12 -1.1414 3.6764 1.1328 H 1 noname 0.0662 43 H13 -3.3089 2.2270 3.0908 H 1 noname 0.0280 44 H14 -3.3784 3.2181 1.6139 H 1 noname 0.0280 45 H15 -4.0560 1.5722 1.6139 H 1 noname 0.0280 46 H16 -4.3282 0.9331 2.4574 H 1 noname 0.0645 47 H17 -1.6662 -2.5363 1.8083 H 1 noname 0.0645 48 H18 -6.1435 -0.6654 3.2118 H 1 noname 0.0839 49 H19 -3.5454 -4.0540 2.5783 H 1 noname 0.0839 @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 10 15 2 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 18 21 1 22 18 20 2 23 19 22 2 24 21 23 2 25 22 24 1 26 22 23 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 19 41 1 45 21 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1