@MOLECULE 125463 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8922 -7.0331 -3.9805 Cl 1 noname -0.0489 2 C1 1.5868 -5.5132 -3.3153 C.2 1 noname 0.0184 3 N1 2.6466 -4.6880 -2.9899 N.2 1 noname -0.2249 4 C2 0.2446 -5.1022 -3.0987 C.2 1 noname 0.0041 5 C3 2.5000 -3.4319 -2.4462 C.2 1 noname 0.0076 6 C4 0.0881 -3.8049 -2.5365 C.2 1 noname -0.0273 7 C5 1.1754 -2.9502 -2.2051 C.2 1 noname 0.0047 8 N2 1.1143 -1.7055 -1.6818 N.3 1 noname 0.0152 9 C6 0.3296 -0.6885 -1.2000 C.2 1 noname 0.0633 10 N3 1.2756 0.1829 -0.7376 N.2 1 noname -0.2456 11 C7 -1.0855 -0.3886 -1.0247 C.2 1 noname 0.0131 12 C8 0.9968 1.3583 -0.1012 C.2 1 noname 0.0174 13 C9 -2.2931 -1.1180 -1.3203 C.2 1 noname 0.0827 14 C10 -1.3469 0.8594 -0.4010 C.2 1 noname 0.0031 15 C11 -0.3541 1.7262 0.0424 C.2 1 noname -0.0294 16 N4 -3.5556 -0.6041 -1.0577 N.2 1 noname -0.2172 17 N5 -2.2319 -2.3635 -1.8526 N.2 1 noname -0.2386 18 C12 -0.7837 3.0533 0.5025 C.3 1 noname 0.0253 19 C13 -4.6932 -1.2948 -1.3163 C.2 1 noname 0.0964 20 C14 -3.3489 -3.0928 -2.1295 C.2 1 noname 0.0686 21 N6 -0.8382 4.0230 -0.6165 N.3 1 noname -0.2936 22 N7 -4.5638 -2.5429 -1.8563 N.2 1 noname -0.2274 23 N8 -5.8988 -0.7730 -1.0522 N.3 1 noname -0.0771 24 C15 -3.2454 -4.4307 -2.7048 C.3 1 noname 0.0696 25 C16 -1.5524 5.2745 -0.1994 C.3 1 noname 0.0213 26 C17 0.4413 4.1838 -1.3744 C.3 1 noname 0.0131 27 C18 -0.9551 6.6390 -0.7533 C.3 1 noname 0.0316 28 C19 -1.6283 5.3335 1.3275 C.3 1 noname -0.0482 29 C20 1.3326 5.3642 -0.8591 C.3 1 noname 0.0290 30 N9 0.5431 6.6433 -0.9051 N.3 1 noname 0.0112 31 S1 1.2319 7.7870 0.1982 S 1 noname -0.0612 32 O1 0.9540 7.3165 1.6913 O.2 1 noname -0.1932 33 O2 0.5736 9.2148 -0.0389 O.2 1 noname -0.1932 34 C21 3.0076 7.8917 -0.0772 C.3 1 noname 0.0604 35 H1 -0.6056 -5.7377 -3.3464 H 1 noname 0.0655 36 H2 3.3905 -2.8465 -2.2174 H 1 noname 0.0856 37 H3 -0.9235 -3.4450 -2.3489 H 1 noname 0.0641 38 H4 2.0763 -1.4029 -1.6267 H 1 noname 0.1358 39 H5 1.8142 1.9738 0.2745 H 1 noname 0.0843 40 H6 -2.3800 1.1734 -0.2525 H 1 noname 0.0635 41 H7 -1.8065 2.9349 0.8599 H 1 noname 0.0481 42 H8 -0.0068 3.4063 1.1806 H 1 noname 0.0481 43 H9 -6.0057 0.2264 -0.9526 H 1 noname 0.1273 44 H10 -6.7006 -1.3790 -0.9526 H 1 noname 0.1273 45 H11 -3.1885 -5.1674 -1.9034 H 1 noname 0.0312 46 H12 -4.1226 -4.6304 -3.3202 H 1 noname 0.0312 47 H13 -2.3480 -4.4932 -3.3202 H 1 noname 0.0312 48 H14 -2.5384 5.1371 -0.6433 H 1 noname 0.0478 49 H15 0.9974 3.2652 -1.1869 H 1 noname 0.0444 50 H16 0.1376 4.4394 -2.3895 H 1 noname 0.0444 51 H17 -1.3360 6.7603 -1.7673 H 1 noname 0.0461 52 H18 -1.1587 7.4000 0.0000 H 1 noname 0.0461 53 H19 -1.6483 4.3207 1.7298 H 1 noname 0.0247 54 H20 -0.7565 5.8610 1.7145 H 1 noname 0.0247 55 H21 -2.5342 5.8610 1.6261 H 1 noname 0.0247 56 H22 1.5457 5.1785 0.1936 H 1 noname 0.0458 57 H23 2.1519 5.4893 -1.5672 H 1 noname 0.0458 58 H24 3.5230 7.9222 0.8828 H 1 noname 0.0440 59 H25 3.3400 7.0198 -0.6406 H 1 noname 0.0440 60 H26 3.2352 8.7967 -0.6406 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 2 17 13 17 1 18 14 15 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 20 22 1 27 25 21 1 28 21 26 1 29 25 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 2 37 31 34 1 38 4 35 1 39 5 36 1 40 6 37 1 41 8 38 1 42 12 39 1 43 14 40 1 44 18 41 1 45 18 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 34 58 1 62 34 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1