@MOLECULE 222605 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0095 0.8807 -1.8034 Cl 1 noname -0.0310 2 C1 2.0159 1.1524 -0.4674 C.2 1 noname 0.0722 3 N1 1.7665 0.1485 0.4268 N.2 1 noname -0.2264 4 C2 1.4286 2.4228 -0.2563 C.2 1 noname 0.0396 5 C3 0.9876 0.2914 1.5519 C.2 1 noname 0.0708 6 S1 1.7009 3.7391 -1.3454 S.3 1 noname -0.0899 7 C4 0.6042 2.5660 0.8936 C.2 1 noname 0.0658 8 N2 0.4406 1.5232 1.7442 N.2 1 noname -0.2310 9 C5 0.6994 -0.7421 2.4747 C.2 1 noname -0.0212 10 C6 0.4435 3.7220 -2.6334 C.3 1 noname -0.0134 11 N3 -0.1597 3.6473 1.2040 N.3 1 noname -0.0856 12 C7 -0.1939 -0.4692 3.5701 C.2 1 noname -0.0131 13 C8 1.3024 -2.0258 2.2687 C.2 1 noname -0.0131 14 C9 0.3909 4.7463 1.9763 C.3 1 noname 0.0282 15 C10 -1.5722 3.5391 0.8993 C.3 1 noname 0.0282 16 C11 -0.5526 -1.5134 4.4455 C.2 1 noname -0.0255 17 C12 0.9572 -3.0856 3.1322 C.2 1 noname -0.0255 18 C13 -0.6130 5.2756 3.0485 C.3 1 noname 0.0599 19 C14 -2.3496 3.5760 2.2459 C.3 1 noname 0.0599 20 C15 0.0058 -2.8112 4.1792 C.2 1 noname -0.0053 21 O1 -1.7668 4.4110 3.2991 O.3 1 noname -0.3786 22 N4 -0.3289 -3.8302 5.0059 N.3 1 noname -0.1607 23 C16 0.5722 -3.8755 6.0858 C.2 1 noname 0.0656 24 S2 1.7497 -2.6523 6.0007 S.2 1 noname -0.0917 25 N5 0.7286 -4.6935 7.2182 N.3 1 noname -0.1557 26 C17 1.7758 -4.3830 8.0498 C.2 1 noname 0.0112 27 C18 1.8800 -5.2423 9.1745 C.2 1 noname 0.0185 28 C19 2.7602 -3.3206 7.9303 C.2 1 noname -0.0192 29 N6 2.8966 -5.0140 10.0679 N.2 1 noname -0.2482 30 C20 3.8000 -3.1043 8.8642 C.2 1 noname -0.0203 31 C21 3.8330 -4.0076 9.9591 C.2 1 noname -0.0071 32 H1 0.1965 2.6909 -2.8864 H 1 noname 0.0347 33 H2 -0.4505 4.2324 -2.2752 H 1 noname 0.0347 34 H3 0.8232 4.2324 -3.5186 H 1 noname 0.0347 35 H4 -0.5991 0.5288 3.7368 H 1 noname 0.0630 36 H5 2.0167 -2.1946 1.4628 H 1 noname 0.0630 37 H6 1.2406 4.3164 2.5066 H 1 noname 0.0459 38 H7 0.5482 5.5452 1.2517 H 1 noname 0.0459 39 H8 -1.8263 4.4348 0.3325 H 1 noname 0.0459 40 H9 -1.7081 2.5543 0.4522 H 1 noname 0.0459 41 H10 -1.2253 -1.3275 5.2828 H 1 noname 0.0639 42 H11 1.4046 -4.0702 2.9969 H 1 noname 0.0639 43 H12 -0.0792 5.2935 3.9987 H 1 noname 0.0580 44 H13 -1.0462 6.1928 2.6494 H 1 noname 0.0580 45 H14 -3.3118 4.0434 2.0366 H 1 noname 0.0580 46 H15 -2.3116 2.5662 2.6544 H 1 noname 0.0580 47 H16 -1.1121 -4.4473 4.8455 H 1 noname 0.1360 48 H17 0.1161 -5.4694 7.4251 H 1 noname 0.1360 49 H18 1.1886 -6.0665 9.3499 H 1 noname 0.0856 50 H19 2.7157 -2.6385 7.0812 H 1 noname 0.0640 51 H20 4.5247 -2.2984 8.7484 H 1 noname 0.0639 52 H21 4.5951 -3.9265 10.7342 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 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 22 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 30 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1