@MOLECULE DB01771 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.5275 2.5912 6.7022 Cl 1 noname -0.0712 2 C1 -2.2873 2.5613 5.5590 C.2 1 noname 0.0318 3 C2 -1.3616 1.4686 5.5666 C.2 1 noname 0.0276 4 C3 -2.1919 3.6258 4.6131 C.2 1 noname -0.0016 5 C4 -1.5051 0.4865 6.4964 C.2 1 noname 0.0099 6 C5 -0.2916 1.3823 4.6239 C.2 1 noname 0.0046 7 C6 -1.1341 3.5245 3.6717 C.2 1 noname -0.0734 8 N1 -0.6906 -0.4942 6.5186 N.2 1 noname 0.1657 9 N2 -2.4801 0.5481 7.3691 N.3 1 noname -0.0994 10 C7 -0.2332 2.4356 3.6866 C.2 1 noname -0.0213 11 N3 -0.8355 4.3366 2.6570 N.3 1 noname -0.0616 12 C8 0.6338 2.5769 2.6288 C.2 1 noname -0.0215 13 C9 0.2213 3.7754 2.0037 C.2 1 noname -0.0882 14 C10 0.8091 4.2987 0.8261 C.2 1 noname -0.0480 15 C11 -0.0263 5.0156 -0.0902 C.2 1 noname 0.0000 16 C12 2.2057 4.1382 0.5165 C.2 1 noname -0.0644 17 O1 -1.3512 5.1420 0.1355 O.3 1 noname -0.8321 18 C13 0.5785 5.5946 -1.2513 C.2 1 noname -0.0214 19 C14 2.8214 4.6612 -0.6557 C.2 1 noname -0.0855 20 O2 -0.2022 6.3626 -2.0552 O.3 1 noname -0.2758 21 C15 1.9720 5.3890 -1.5225 C.2 1 noname -0.0401 22 C16 -0.1479 7.7515 -1.7149 C.3 1 noname 0.0642 23 C17 -0.9734 8.5464 -2.6927 C.3 1 noname -0.0262 24 C18 -0.7315 8.1658 -0.3614 C.3 1 noname -0.0262 25 C19 -0.9294 9.9167 -2.0427 C.3 1 noname -0.0507 26 C20 -0.9087 9.6755 -0.5297 C.3 1 noname -0.0507 27 H1 -2.8858 4.4664 4.6099 H 1 noname 0.0658 28 H2 0.4321 0.5672 4.6201 H 1 noname 0.0639 29 H3 -1.0409 -1.4415 6.5275 H 1 noname 0.2870 30 H4 0.3049 -0.3238 6.5275 H 1 noname 0.2870 31 H5 -2.8008 1.4448 7.7055 H 1 noname 0.1297 32 H6 -2.9111 -0.3011 7.7055 H 1 noname 0.1297 33 H7 -1.3112 5.1982 2.4302 H 1 noname 0.1528 34 H8 1.4468 1.9050 2.3537 H 1 noname 0.0649 35 H9 2.8364 3.5861 1.2132 H 1 noname 0.0629 36 H10 3.8787 4.5134 -0.8760 H 1 noname 0.0623 37 H11 2.4063 5.8059 -2.4312 H 1 noname 0.0649 38 H12 0.9336 7.8843 -1.7412 H 1 noname 0.0608 39 H13 -0.4387 8.5915 -3.6415 H 1 noname 0.0293 40 H14 -1.9984 8.1769 -2.6618 H 1 noname 0.0293 41 H15 -1.7189 7.7151 -0.2623 H 1 noname 0.0293 42 H16 0.0252 7.9942 0.4042 H 1 noname 0.0293 43 H17 0.0212 10.3746 -2.3163 H 1 noname 0.0267 44 H18 -1.8659 10.4197 -2.2834 H 1 noname 0.0267 45 H19 -1.8922 9.9375 -0.1396 H 1 noname 0.0267 46 H20 -0.0173 10.1587 -0.1298 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 10 12 1 13 11 13 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 2 21 18 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 26 1 30 4 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 16 35 1 39 19 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1