@MOLECULE 116048 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4902 -1.0513 2.8013 Cl 1 noname -0.0699 2 C1 1.8550 -0.7101 3.0378 C.2 1 noname 0.0426 3 C2 1.3799 -0.1721 4.2725 C.2 1 noname 0.0570 4 C3 0.8946 -0.9469 2.0153 C.2 1 noname 0.0130 5 C4 0.0094 0.1123 4.5499 C.2 1 noname 0.0426 6 C5 2.3431 0.2319 5.3118 C.2 1 noname 0.0347 7 C6 -0.4981 -0.6618 2.2314 C.2 1 noname 0.0026 8 Cl2 -0.4760 0.7095 6.0511 Cl 1 noname -0.0699 9 C7 -0.9295 -0.1274 3.5122 C.2 1 noname 0.0130 10 O1 2.6241 -0.5270 6.2645 O.2 1 noname -0.2910 11 N1 2.9710 1.5795 5.1862 N.3 1 noname -0.0631 12 C8 -1.4844 -0.9051 1.1973 C.2 1 noname 0.0476 13 C9 3.6274 1.9265 6.4791 C.3 1 noname 0.0189 14 C10 2.2042 2.6818 4.4794 C.3 1 noname 0.0189 15 N2 -2.6005 -0.1021 1.2700 N.2 1 noname -0.2221 16 C11 -1.4202 -1.9005 0.1533 C.2 1 noname 0.0407 17 C12 2.7115 2.7448 7.4482 C.3 1 noname 0.0113 18 C13 1.6813 3.8439 5.3710 C.3 1 noname 0.0113 19 C14 -3.6799 -0.2000 0.4429 C.2 1 noname 0.0454 20 C15 -0.4516 -2.7669 -0.1113 C.1 1 noname -0.0101 21 C16 -2.5484 -1.9859 -0.6854 C.2 1 noname 0.0370 22 N3 1.5493 3.4305 6.7941 N.3 1 noname -0.3037 23 N4 -3.6201 -1.1612 -0.5224 N.2 1 noname -0.2308 24 C17 0.4119 -3.5651 -0.3832 C.1 1 noname -0.0269 25 C18 -2.5698 -2.9809 -1.7537 C.3 1 noname 0.0467 26 C19 1.1456 4.5812 7.6004 C.3 1 noname -0.0132 27 C20 1.3753 -4.4383 -0.6690 C.2 1 noname -0.0258 28 C21 -3.7511 -3.9300 -1.5431 C.3 1 noname -0.0597 29 C22 2.6363 -4.3571 0.0012 C.2 1 noname 0.0129 30 C23 1.1794 -5.4746 -1.6424 C.2 1 noname -0.0243 31 N5 3.6000 -5.2897 -0.3316 N.2 1 noname -0.2633 32 C24 2.1892 -6.4269 -1.9699 C.2 1 noname -0.0315 33 C25 3.4190 -6.2896 -1.2672 C.2 1 noname 0.0173 34 N6 4.4192 -7.1456 -1.5175 N.3 1 noname -0.1209 35 H1 1.2283 -1.3499 1.0591 H 1 noname 0.0645 36 H2 -1.9795 0.0984 3.6984 H 1 noname 0.0645 37 H3 3.8207 0.9688 6.9623 H 1 noname 0.0449 38 H4 4.4584 2.5772 6.2069 H 1 noname 0.0449 39 H5 2.9282 3.1323 3.8004 H 1 noname 0.0449 40 H6 1.3160 2.1911 4.0816 H 1 noname 0.0449 41 H7 2.2603 2.0226 8.1287 H 1 noname 0.0443 42 H8 3.3256 3.5547 7.8419 H 1 noname 0.0443 43 H9 2.4448 4.6218 5.3636 H 1 noname 0.0443 44 H10 0.6683 4.0714 5.0391 H 1 noname 0.0443 45 H11 -4.5446 0.4552 0.5478 H 1 noname 0.1061 46 H12 -2.7521 -2.4276 -2.6750 H 1 noname 0.0329 47 H13 -1.6553 -3.5630 -1.6395 H 1 noname 0.0329 48 H14 1.2329 4.3324 8.6580 H 1 noname 0.0394 49 H15 1.7913 5.4293 7.3722 H 1 noname 0.0394 50 H16 0.1117 4.8400 7.3722 H 1 noname 0.0394 51 H17 -3.9214 -4.0668 -0.4752 H 1 noname 0.0234 52 H18 -4.6442 -3.5059 -2.0021 H 1 noname 0.0234 53 H19 -3.5294 -4.8935 -2.0021 H 1 noname 0.0234 54 H20 2.8586 -3.5985 0.7516 H 1 noname 0.0853 55 H21 0.2204 -5.5415 -2.1562 H 1 noname 0.0637 56 H22 2.0310 -7.2105 -2.7108 H 1 noname 0.0656 57 H23 4.2274 -8.1327 -1.6118 H 1 noname 0.1257 58 H24 5.3648 -6.8036 -1.6118 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 9 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 32 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1