@MOLECULE 115926 73 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.2609 -1.1430 2.9287 Cl 1 noname -0.0713 2 C1 0.7303 -0.5599 3.3329 C.2 1 noname 0.0350 3 C2 0.5087 0.1392 4.5568 C.2 1 noname 0.0289 4 C3 -0.3800 -0.7498 2.4645 C.2 1 noname 0.0134 5 C4 1.6484 0.3816 5.4619 C.2 1 noname 0.0252 6 C5 -0.7744 0.6134 4.9575 C.2 1 noname -0.0010 7 C6 -1.6842 -0.2616 2.8219 C.2 1 noname -0.0049 8 O1 1.9351 -0.4666 6.3342 O.2 1 noname -0.2930 9 N1 2.4665 1.6316 5.3484 N.3 1 noname -0.0663 10 C7 -1.8780 0.4242 4.0822 C.2 1 noname -0.0162 11 C8 -2.7997 -0.4349 1.9172 C.2 1 noname 0.0475 12 C9 3.0571 2.0125 6.6639 C.3 1 noname 0.0076 13 C10 1.9959 2.8194 4.5618 C.3 1 noname 0.0076 14 N2 -3.7509 0.5582 1.9724 N.2 1 noname -0.2227 15 C11 -2.9838 -1.5191 0.9857 C.2 1 noname 0.0402 16 C12 2.0813 2.7971 7.5855 C.3 1 noname -0.0241 17 C13 0.9456 3.7021 5.2924 C.3 1 noname -0.0241 18 C14 -4.8718 0.5906 1.1979 C.2 1 noname 0.0454 19 C15 -2.2089 -2.5737 0.7800 C.1 1 noname -0.0101 20 C16 -4.1455 -1.4616 0.1943 C.2 1 noname 0.0369 21 C17 1.1202 3.8142 6.8528 C.3 1 noname 0.0122 22 N3 -5.0344 -0.4387 0.3160 N.2 1 noname -0.2313 23 C18 -1.5252 -3.5445 0.5646 C.1 1 noname -0.0269 24 C19 -4.4025 -2.5209 -0.7770 C.3 1 noname 0.0467 25 N4 -0.2434 3.8491 7.4822 N.3 1 noname -0.2977 26 C20 -0.7618 -4.6103 0.3382 C.2 1 noname -0.0258 27 C21 -5.7279 -3.2084 -0.4432 C.3 1 noname -0.0597 28 C22 -0.2979 4.6336 8.7700 C.3 1 noname 0.0114 29 C23 -1.1032 2.6137 7.3520 C.3 1 noname 0.0114 30 C24 0.4891 -4.7487 1.0166 C.2 1 noname 0.0129 31 C25 -1.1654 -5.6369 -0.5772 C.2 1 noname -0.0243 32 C26 -1.2975 4.0811 9.8324 C.3 1 noname 0.0108 33 C27 -1.0872 1.7596 8.6433 C.3 1 noname 0.0108 34 N5 1.2419 -5.8765 0.7455 N.2 1 noname -0.2633 35 C28 -0.3724 -6.7922 -0.8415 C.2 1 noname -0.0315 36 N6 -1.3653 2.5804 9.8634 N.3 1 noname -0.3037 37 C29 0.8607 -6.8682 -0.1336 C.2 1 noname 0.0173 38 C30 -2.6361 2.1621 10.4529 C.3 1 noname -0.0132 39 N7 1.6653 -7.9225 -0.3250 N.3 1 noname -0.1209 40 H1 -0.2304 -1.2724 1.5198 H 1 noname 0.0645 41 H2 -0.9095 1.1123 5.9171 H 1 noname 0.0631 42 H3 -2.8590 0.7996 4.3734 H 1 noname 0.0629 43 H4 3.2668 1.0671 7.1644 H 1 noname 0.0436 44 H5 3.8729 2.6935 6.4214 H 1 noname 0.0436 45 H6 2.8821 3.4406 4.4316 H 1 noname 0.0436 46 H7 1.4920 2.3995 3.6912 H 1 noname 0.0436 47 H8 1.4321 2.0391 8.0236 H 1 noname 0.0296 48 H9 2.7210 3.4035 8.2267 H 1 noname 0.0296 49 H10 1.0993 4.7093 4.9051 H 1 noname 0.0296 50 H11 -0.0086 3.1985 5.1376 H 1 noname 0.0296 51 H12 -5.6000 1.3976 1.2796 H 1 noname 0.1061 52 H13 1.6223 4.7661 7.0254 H 1 noname 0.0468 53 H14 -4.5232 -2.0227 -1.7390 H 1 noname 0.0329 54 H15 -3.6076 -3.2537 -0.6388 H 1 noname 0.0329 55 H16 -5.8437 -3.2684 0.6390 H 1 noname 0.0234 56 H17 -6.5520 -2.6333 -0.8654 H 1 noname 0.0234 57 H18 -5.7324 -4.2133 -0.8654 H 1 noname 0.0234 58 H19 0.6966 4.5311 9.2043 H 1 noname 0.0444 59 H20 -0.6691 5.6179 8.4845 H 1 noname 0.0444 60 H21 -2.1242 2.9745 7.2277 H 1 noname 0.0444 61 H22 -0.6396 2.0104 6.5715 H 1 noname 0.0444 62 H23 0.8613 -4.0095 1.7260 H 1 noname 0.0853 63 H24 -2.1186 -5.5344 -1.0959 H 1 noname 0.0637 64 H25 -0.9073 4.3703 10.8082 H 1 noname 0.0443 65 H26 -2.2913 4.4063 9.5247 H 1 noname 0.0443 66 H27 -1.9169 1.0568 8.5674 H 1 noname 0.0443 67 H28 -0.0690 1.3897 8.7647 H 1 noname 0.0443 68 H29 -0.6885 -7.5673 -1.5397 H 1 noname 0.0656 69 H30 -2.5584 2.1877 11.5398 H 1 noname 0.0394 70 H31 -3.4270 2.8387 10.1291 H 1 noname 0.0394 71 H32 -2.8705 1.1480 10.1291 H 1 noname 0.0394 72 H33 1.2731 -8.8505 -0.3972 H 1 noname 0.1257 73 H34 2.6638 -7.7892 -0.3972 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 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 36 38 1 43 37 39 1 44 4 40 1 45 6 41 1 46 10 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 13 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 18 51 1 56 21 52 1 57 24 53 1 58 24 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 35 68 1 73 38 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1