@MOLECULE 50430373 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.0142 1.5441 5.0209 Cl 1 noname -0.0859 2 C1 5.2264 1.8711 3.5654 C.2 1 noname -0.0188 3 C2 4.7280 3.1445 3.3158 C.2 1 noname -0.0277 4 C3 5.0758 0.8673 2.6159 C.2 1 noname -0.0277 5 C4 4.0789 3.4139 2.1165 C.2 1 noname -0.0518 6 C5 4.4267 1.1368 1.4166 C.2 1 noname -0.0518 7 C6 3.9282 2.4101 1.1670 C.2 1 noname -0.0517 8 C7 3.2465 2.6931 -0.0927 C.3 1 noname 0.0188 9 C8 3.2167 1.4276 -0.9520 C.3 1 noname 0.0621 10 N1 4.5852 0.9921 -1.2258 N.3 1 noname -0.3215 11 C9 2.5350 1.7106 -2.2117 C.2 1 noname -0.0068 12 N2 1.1872 1.5427 -2.3352 N.2 1 noname -0.2175 13 N3 3.2283 2.1528 -3.3057 N.3 1 noname 0.0425 14 C10 0.5403 1.8432 -3.5004 C.2 1 noname 0.0444 15 C11 2.6487 2.4454 -4.5143 C.2 1 noname 0.0512 16 C12 1.2507 2.3065 -4.6646 C.2 1 noname 0.0335 17 C13 -0.8638 1.6725 -3.5026 C.2 1 noname -0.0003 18 O1 3.3509 2.8314 -5.4736 O.2 1 noname -0.2887 19 C14 0.5641 2.5037 -5.8973 C.2 1 noname 0.0134 20 C15 -1.5328 1.8885 -4.7274 C.2 1 noname -0.0129 21 C16 -0.8455 2.2207 -5.9417 C.2 1 noname -0.0208 22 C17 -1.5576 1.9936 -7.1766 C.2 1 noname 0.0099 23 C18 -2.9325 2.0625 -7.4341 C.2 1 noname 0.0275 24 C19 -1.0392 1.4638 -8.3637 C.2 1 noname -0.0740 25 N4 -3.1689 1.5863 -8.6714 N.2 1 noname -0.2990 26 N5 -2.0550 1.2382 -9.2171 N.3 1 noname -0.0307 27 H1 4.8461 3.9316 4.0604 H 1 noname 0.0638 28 H2 5.4666 -0.1312 2.8117 H 1 noname 0.0638 29 H3 3.6880 4.4124 1.9207 H 1 noname 0.0626 30 H4 4.3086 0.3496 0.6720 H 1 noname 0.0626 31 H5 2.2172 2.9359 0.1715 H 1 noname 0.0336 32 H6 3.8643 3.4275 -0.6095 H 1 noname 0.0336 33 H7 2.6909 0.6109 -0.4575 H 1 noname 0.0544 34 H8 4.7927 0.0082 -1.3203 H 1 noname 0.1191 35 H9 5.3232 1.6751 -1.3203 H 1 noname 0.1191 36 H10 4.2274 2.2701 -3.2158 H 1 noname 0.1387 37 H11 -1.4059 1.3872 -2.6009 H 1 noname 0.0645 38 H12 1.0997 2.8595 -6.7775 H 1 noname 0.0638 39 H13 -2.6188 1.7955 -4.7358 H 1 noname 0.0629 40 H14 -3.7091 2.4342 -6.7657 H 1 noname 0.0863 41 H15 0.0064 1.2565 -8.5912 H 1 noname 0.0813 42 H16 -1.9895 0.8559 -10.1497 H 1 noname 0.1747 @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 9 8 1 10 9 10 1 11 9 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 16 1 20 16 19 1 21 17 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 22 24 2 27 23 25 2 28 24 26 1 29 25 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 13 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 23 40 1 44 24 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1