@MOLECULE DB04938 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.8398 -5.9254 -1.9690 Cl 1 noname -0.1262 2 C1 -2.9729 -4.2411 -2.4513 C.3 1 noname 0.0264 3 C2 -2.1094 -3.3720 -1.5218 C.3 1 noname -0.0130 4 C3 -2.1234 -1.9166 -1.8108 C.2 1 noname -0.0264 5 C4 -1.5621 -1.5586 -3.0648 C.2 1 noname -0.0425 6 C5 -2.6021 -1.0017 -0.8964 C.2 1 noname -0.0294 7 C6 -2.3859 -0.9173 -4.0749 C.2 1 noname -0.0481 8 C7 -0.1726 -1.8429 -3.3258 C.2 1 noname -0.0481 9 C8 -2.4206 0.4286 -1.0795 C.2 1 noname -0.0510 10 C9 -3.2603 -1.4542 0.3111 C.2 1 noname -0.0401 11 C10 -1.8451 -0.6360 -5.3640 C.2 1 noname -0.0580 12 C11 0.3711 -1.5755 -4.6128 C.2 1 noname -0.0580 13 C12 -3.4872 1.3132 -0.6620 C.2 1 noname -0.0352 14 C13 -1.2178 1.0030 -1.6591 C.2 1 noname -0.0352 15 C14 -4.4864 -2.2301 0.2779 C.2 1 noname -0.0459 16 C15 -2.6632 -1.1423 1.5936 C.2 1 noname -0.0459 17 C16 -0.4761 -0.9917 -5.6025 C.2 1 noname -0.0601 18 C17 -3.3757 2.7178 -0.8128 C.2 1 noname -0.0254 19 C18 -1.1025 2.4023 -1.8685 C.2 1 noname -0.0254 20 C19 -5.1089 -2.6637 1.4888 C.2 1 noname -0.0571 21 C20 -3.2615 -1.5498 2.8241 C.2 1 noname -0.0571 22 C21 -2.1984 3.2085 -1.4375 C.2 1 noname 0.0034 23 C22 -4.4717 -2.3010 2.7238 C.2 1 noname -0.0591 24 O1 -2.1138 4.5282 -1.6410 O.3 1 noname -0.2732 25 C23 -1.5090 5.1433 -0.5130 C.3 1 noname 0.0765 26 C24 -1.4123 6.6524 -0.7456 C.3 1 noname 0.0671 27 O2 -0.8075 7.2674 0.3823 O.3 1 noname -0.3938 28 H1 -2.5217 -4.1171 -3.4358 H 1 noname 0.0438 29 H2 -3.9926 -3.9002 -2.2723 H 1 noname 0.0438 30 H3 -2.5482 -3.4617 -0.5280 H 1 noname 0.0328 31 H4 -1.0773 -3.6787 -1.6915 H 1 noname 0.0328 32 H5 -3.4199 -0.6446 -3.8636 H 1 noname 0.0629 33 H6 0.4678 -2.2606 -2.5490 H 1 noname 0.0629 34 H7 -2.4543 -0.1675 -6.1369 H 1 noname 0.0622 35 H8 1.4116 -1.8121 -4.8351 H 1 noname 0.0622 36 H9 -4.3994 0.9104 -0.2219 H 1 noname 0.0630 37 H10 -0.3796 0.3672 -1.9444 H 1 noname 0.0630 38 H11 -4.9483 -2.4921 -0.6741 H 1 noname 0.0629 39 H12 -1.7299 -0.5807 1.6343 H 1 noname 0.0629 40 H13 -0.0559 -0.8080 -6.5914 H 1 noname 0.0622 41 H14 -4.1597 3.3901 -0.4643 H 1 noname 0.0650 42 H15 -0.2181 2.8352 -2.3362 H 1 noname 0.0650 43 H16 -6.0302 -3.2460 1.4712 H 1 noname 0.0622 44 H17 -2.8182 -1.3007 3.7882 H 1 noname 0.0622 45 H18 -4.9415 -2.6197 3.6543 H 1 noname 0.0622 46 H19 -2.1970 4.9727 0.3150 H 1 noname 0.0596 47 H20 -0.4962 4.7425 -0.4714 H 1 noname 0.0596 48 H21 -0.7243 6.8230 -1.5737 H 1 noname 0.0587 49 H22 -2.4251 7.0532 -0.7872 H 1 noname 0.0587 50 H23 -0.4859 6.5902 0.9820 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 10 15 2 15 10 16 1 16 11 17 2 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 1 21 16 21 2 22 18 22 2 23 19 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 2 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 7 32 1 35 8 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 23 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1