@MOLECULE 222618 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8962 0.9008 -1.9399 Cl 1 noname -0.0310 2 C1 1.9573 1.1737 -0.5651 C.2 1 noname 0.0722 3 N1 1.7520 0.1660 0.3454 N.2 1 noname -0.2263 4 C2 1.3749 2.4403 -0.3395 C.2 1 noname 0.0397 5 C3 1.0204 0.2868 1.5085 C.2 1 noname 0.0708 6 S1 1.5680 3.7591 -1.4424 S.3 1 noname -0.0899 7 C4 0.6179 2.5539 0.8599 C.2 1 noname 0.0658 8 N2 0.4896 1.5128 1.7293 N.2 1 noname -0.2309 9 C5 0.7574 -0.7334 2.4716 C.2 1 noname -0.0181 10 C6 0.2410 3.7240 -2.6580 C.3 1 noname -0.0134 11 N3 -0.1322 3.6253 1.1864 N.3 1 noname -0.0856 12 C7 -0.0892 -0.5052 3.6306 C.2 1 noname -0.0123 13 C8 1.3593 -2.0181 2.2716 C.2 1 noname -0.0123 14 C9 0.4001 4.7249 1.9561 C.3 1 noname 0.0282 15 C10 -1.5496 3.4832 0.9923 C.3 1 noname 0.0282 16 C11 -0.3149 -1.5458 4.5741 C.2 1 noname -0.0219 17 C12 1.1406 -3.0674 3.2098 C.2 1 noname -0.0219 18 C13 -0.5841 5.2648 3.0747 C.3 1 noname 0.0599 19 C14 -2.2919 3.5029 2.3697 C.3 1 noname 0.0599 20 C15 0.3109 -2.8128 4.3458 C.2 1 noname -0.0038 21 O1 -1.7542 4.4252 3.3711 O.3 1 noname -0.3786 22 N4 0.1113 -3.7984 5.2314 N.3 1 noname -0.1235 23 C16 -0.1069 -3.5066 6.5209 C.2 1 noname 0.1203 24 O2 -0.1243 -2.3149 6.8977 O.2 1 noname -0.2544 25 N5 -0.3065 -4.4923 7.4064 N.3 1 noname -0.1215 26 C17 -0.5248 -4.2004 8.6959 C.2 1 noname 0.0076 27 C18 -0.7318 -5.2229 9.6145 C.2 1 noname -0.0101 28 C19 -0.5441 -2.8752 9.1149 C.2 1 noname -0.0101 29 C20 -0.9582 -4.9201 10.9521 C.2 1 noname 0.0202 30 C21 -0.7705 -2.5725 10.4525 C.2 1 noname 0.0202 31 C22 -0.9775 -3.5949 11.3711 C.2 1 noname 0.0191 32 S2 -1.2593 -3.2181 13.0359 S 1 noname -0.1229 33 O3 -1.4078 -4.5658 13.8665 O.2 1 noname -0.1998 34 O4 -0.0347 -2.3778 13.6037 O.2 1 noname -0.1998 35 N6 -2.7135 -2.2883 13.1793 N.3 1 noname -0.0108 36 H1 -0.7207 3.6985 -2.1454 H 1 noname 0.0347 37 H2 0.2964 4.6157 -3.2823 H 1 noname 0.0347 38 H3 0.3435 2.8364 -3.2823 H 1 noname 0.0347 39 H4 -0.5627 0.4627 3.7949 H 1 noname 0.0630 40 H5 1.9880 -2.1984 1.3997 H 1 noname 0.0630 41 H6 1.2677 4.2984 2.4597 H 1 noname 0.0459 42 H7 0.5321 5.5204 1.2227 H 1 noname 0.0459 43 H8 -1.8497 4.3700 0.4341 H 1 noname 0.0459 44 H9 -1.6779 2.4937 0.5535 H 1 noname 0.0459 45 H10 -0.9480 -1.3776 5.4453 H 1 noname 0.0639 46 H11 1.5988 -4.0453 3.0615 H 1 noname 0.0639 47 H12 -0.0249 5.2705 4.0103 H 1 noname 0.0580 48 H13 -1.0178 6.1892 2.6933 H 1 noname 0.0580 49 H14 -3.2977 3.8770 2.1785 H 1 noname 0.0580 50 H15 -2.1523 2.5180 2.8152 H 1 noname 0.0580 51 H16 0.1254 -4.7613 4.9269 H 1 noname 0.1385 52 H17 -0.2925 -5.4552 7.1019 H 1 noname 0.1385 53 H18 -0.7166 -6.2621 9.2859 H 1 noname 0.0639 54 H19 -0.3817 -2.0734 8.3946 H 1 noname 0.0639 55 H20 -1.1205 -5.7219 11.6724 H 1 noname 0.0639 56 H21 -0.7856 -1.5333 10.7811 H 1 noname 0.0639 57 H22 -2.6663 -1.2803 13.2211 H 1 noname 0.1404 58 H23 -3.6087 -2.7541 13.2211 H 1 noname 0.1404 @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 31 32 1 36 32 33 2 37 32 34 2 38 32 35 1 39 10 36 1 40 10 37 1 41 10 38 1 42 12 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 22 51 1 55 25 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 35 57 1 61 35 58 1 @SUBSTRUCTURE 1 noname 1