@MOLECULE 116120 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4678 8.3581 5.0691 Cl 1 noname -0.0713 2 C1 2.8395 7.9400 4.9288 C.2 1 noname 0.0351 3 C2 2.1160 7.4173 6.0382 C.2 1 noname 0.0289 4 C3 2.1490 8.0966 3.7080 C.2 1 noname 0.0134 5 C4 2.9155 7.1988 7.2745 C.2 1 noname 0.0255 6 C5 0.7151 7.0922 5.9703 C.2 1 noname -0.0010 7 C6 0.7492 7.7379 3.5843 C.2 1 noname -0.0049 8 O1 4.1648 7.2131 7.3137 O.2 1 noname -0.2929 9 N1 2.0518 6.9630 8.4497 N.3 1 noname -0.0654 10 C7 0.0394 7.2505 4.7382 C.2 1 noname -0.0162 11 C8 0.0444 7.8603 2.3081 C.2 1 noname 0.0475 12 C9 2.5240 7.0909 9.8336 C.3 1 noname 0.0155 13 C10 1.3817 5.6582 8.6634 C.3 1 noname 0.0155 14 N2 -1.2778 7.4454 2.2782 N.2 1 noname -0.2227 15 C11 0.5714 8.3772 1.0602 C.2 1 noname 0.0402 16 C12 1.4266 6.0613 10.1253 C.3 1 noname 0.0217 17 C13 -2.0741 7.5101 1.1785 C.2 1 noname 0.0454 18 C14 1.7760 8.8087 0.8742 C.1 1 noname -0.0101 19 C15 -0.2647 8.4401 -0.0789 C.2 1 noname 0.0369 20 C16 0.1382 6.5484 10.7812 C.3 1 noname 0.0046 21 C17 1.5595 4.9891 11.1847 C.3 1 noname 0.0046 22 N3 -1.5503 8.0096 0.0202 N.2 1 noname -0.2313 23 C18 2.9137 9.1690 0.8343 C.1 1 noname -0.0269 24 C19 0.2460 8.9602 -1.3439 C.3 1 noname 0.0467 25 N4 0.2916 5.4697 11.7772 N.3 1 noname -0.3153 26 C20 4.1536 9.5230 0.9067 C.2 1 noname -0.0258 27 C21 -0.5785 10.1785 -1.7644 C.3 1 noname -0.0597 28 C22 5.2105 8.5735 0.8715 C.2 1 noname 0.0129 29 C23 4.4970 10.9112 0.9555 C.2 1 noname -0.0243 30 N5 6.5059 9.0424 0.8290 N.2 1 noname -0.2633 31 C24 5.8438 11.3859 0.9118 C.2 1 noname -0.0315 32 C25 6.8392 10.3843 0.8370 C.2 1 noname 0.0173 33 N6 8.1289 10.7421 0.7728 N.3 1 noname -0.1209 34 H1 2.6994 8.4965 2.8565 H 1 noname 0.0645 35 H2 0.1716 6.7299 6.8429 H 1 noname 0.0631 36 H3 -1.0195 6.9989 4.6786 H 1 noname 0.0629 37 H4 3.5239 6.6740 9.9539 H 1 noname 0.0443 38 H5 2.2895 8.0723 10.2458 H 1 noname 0.0443 39 H6 0.3654 5.6590 8.2694 H 1 noname 0.0443 40 H7 2.0490 4.8237 8.4480 H 1 noname 0.0443 41 H8 -3.1084 7.1693 1.2245 H 1 noname 0.1061 42 H9 0.2738 7.5246 11.2467 H 1 noname 0.0435 43 H10 -0.7265 6.3639 10.1438 H 1 noname 0.0435 44 H11 1.4331 3.9945 10.7570 H 1 noname 0.0435 45 H12 2.3984 5.1938 11.8498 H 1 noname 0.0435 46 H13 1.2600 9.3037 -1.1393 H 1 noname 0.0329 47 H14 0.0746 8.1762 -2.0815 H 1 noname 0.0329 48 H15 -0.2628 5.1723 12.5673 H 1 noname 0.1222 49 H16 -0.9326 10.7018 -0.8762 H 1 noname 0.0234 50 H17 0.0420 10.8497 -2.3584 H 1 noname 0.0234 51 H18 -1.4322 9.8521 -2.3584 H 1 noname 0.0234 52 H19 5.0299 7.4986 0.8770 H 1 noname 0.0853 53 H20 3.6929 11.6433 1.0297 H 1 noname 0.0637 54 H21 6.0962 12.4461 0.9342 H 1 noname 0.0656 55 H22 8.8488 10.0341 0.7486 H 1 noname 0.1257 56 H23 8.3812 11.7198 0.7486 H 1 noname 0.1257 @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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 16 1 18 14 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 16 21 1 23 17 22 2 24 18 23 3 25 19 24 1 26 19 22 1 27 20 25 1 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 4 34 1 39 6 35 1 40 10 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 17 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 31 54 1 59 33 55 1 60 33 56 1 @SUBSTRUCTURE 1 noname 1