@MOLECULE 72703790 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1406 -2.6298 -1.3982 Cl 1 noname -0.0711 2 O1 2.0777 2.5401 -3.5803 O.2 1 noname -0.2979 3 O2 2.1507 4.0418 -0.3226 O.2 1 noname -0.2751 4 N1 1.0547 0.1180 -0.8024 N.3 1 noname -0.0007 5 N2 3.3044 0.6351 -3.2079 N.3 1 noname -0.0694 6 N3 0.6415 1.7985 0.6252 N.2 1 noname -0.2075 7 N4 2.7600 1.8695 -0.4251 N.3 1 noname -0.1053 8 N5 5.8924 5.5604 -3.6791 N.3 1 noname -0.3056 9 N6 7.0985 4.4497 -0.8343 N.2 1 noname -0.2417 10 C1 1.6989 -0.7441 -1.7910 C.3 1 noname 0.0436 11 C2 2.7487 -1.7515 -1.2406 C.3 1 noname -0.0327 12 C3 2.0745 -0.1356 -3.1659 C.3 1 noname 0.0252 13 C4 4.0854 -1.1705 -0.7283 C.3 1 noname -0.0502 14 C5 5.0763 -0.6824 -1.8352 C.3 1 noname -0.0398 15 C6 4.5671 -0.1224 -3.1951 C.3 1 noname 0.0061 16 C7 -0.2040 -0.1491 -0.2603 C.2 1 noname -0.0263 17 C8 1.5267 1.2797 -0.2404 C.2 1 noname 0.0040 18 C9 3.2141 1.9986 -3.4794 C.2 1 noname 0.0170 19 C10 -0.3948 0.9587 0.6364 C.2 1 noname 0.0212 20 C11 -1.2097 -1.2374 -0.4219 C.2 1 noname 0.0131 21 C12 -1.5655 1.0252 1.4008 C.2 1 noname -0.0074 22 C13 4.3243 2.7755 -3.7547 C.2 1 noname 0.0207 23 C14 -2.3657 -1.0872 0.3754 C.2 1 noname -0.0142 24 C15 -2.5343 0.0042 1.2610 C.2 1 noname -0.0334 25 C16 3.0870 3.2061 -0.3806 C.2 1 noname 0.0961 26 C17 4.2379 3.9614 -4.3720 C.2 1 noname -0.0308 27 C18 5.4235 4.6690 -4.7833 C.3 1 noname 0.0162 28 C19 4.4657 3.6581 -0.4595 C.2 1 noname 0.0063 29 C20 4.8393 5.0365 -0.5173 C.2 1 noname 0.0132 30 C21 5.5264 2.7202 -0.4594 C.2 1 noname 0.0099 31 C22 7.2224 6.1479 -4.0801 C.3 1 noname -0.0133 32 C23 4.8028 6.5607 -3.3177 C.3 1 noname -0.0133 33 C24 6.2060 5.4451 -0.6415 C.2 1 noname 0.0136 34 C25 6.8313 3.1252 -0.7768 C.2 1 noname 0.0094 35 C26 6.8472 6.8022 -0.5217 C.3 1 noname 0.0325 36 H1 0.9262 -1.4051 -2.1420 H 1 noname 0.0523 37 H2 2.2816 -2.2762 -0.4084 H 1 noname 0.0286 38 H3 2.9747 -2.5135 -1.9959 H 1 noname 0.0286 39 H4 1.1887 0.3901 -3.5326 H 1 noname 0.0455 40 H5 2.1789 -0.9156 -3.9246 H 1 noname 0.0455 41 H6 3.8921 -0.4067 0.0223 H 1 noname 0.0268 42 H7 4.5974 -1.9528 -0.1559 H 1 noname 0.0268 43 H8 5.7364 -1.5167 -2.0870 H 1 noname 0.0280 44 H9 5.7441 0.0546 -1.4067 H 1 noname 0.0280 45 H10 4.4621 -0.9488 -3.8946 H 1 noname 0.0435 46 H11 5.4303 0.3892 -3.6362 H 1 noname 0.0435 47 H12 3.4994 1.2769 -0.6015 H 1 noname 0.1403 48 H13 -1.7239 1.7939 2.0615 H 1 noname 0.0645 49 H14 5.2311 2.4678 -3.5102 H 1 noname 0.0671 50 H15 -3.1164 -1.7912 0.3295 H 1 noname 0.0638 51 H16 -3.3846 0.0518 1.8242 H 1 noname 0.0623 52 H17 3.3325 4.3593 -4.5150 H 1 noname 0.0591 53 H18 5.1597 5.2723 -5.6531 H 1 noname 0.0474 54 H19 6.1674 3.9392 -5.1519 H 1 noname 0.0474 55 H20 4.0813 5.7119 -0.5119 H 1 noname 0.0649 56 H21 5.3659 1.7504 -0.1817 H 1 noname 0.0646 57 H22 7.6995 6.6942 -3.2695 H 1 noname 0.0394 58 H23 7.0620 6.8468 -4.9016 H 1 noname 0.0394 59 H24 7.9749 5.4056 -4.4111 H 1 noname 0.0394 60 H25 4.9714 7.2111 -2.4824 H 1 noname 0.0394 61 H26 3.9056 6.0275 -3.0139 H 1 noname 0.0394 62 H27 4.5901 7.1708 -4.1940 H 1 noname 0.0394 63 H28 7.5922 2.4355 -0.8825 H 1 noname 0.0839 64 H29 7.9178 6.7557 -0.7485 H 1 noname 0.0295 65 H30 6.4461 7.6319 -1.1152 H 1 noname 0.0295 66 H31 6.6869 7.1289 0.5058 H 1 noname 0.0295 @BOND 1 1 20 1 2 2 18 2 3 3 25 2 4 10 4 1 5 4 16 1 6 4 17 1 7 5 12 1 8 5 15 1 9 5 18 1 10 6 17 2 11 6 19 1 12 7 17 1 13 7 25 1 14 7 47 1 15 8 27 1 16 8 31 1 17 8 32 1 18 9 33 2 19 9 34 1 20 10 11 1 21 10 12 1 22 10 36 1 23 11 13 1 24 11 37 1 25 11 38 1 26 12 39 1 27 12 40 1 28 13 14 1 29 13 41 1 30 13 42 1 31 14 15 1 32 14 43 1 33 14 44 1 34 15 45 1 35 15 46 1 36 16 19 2 37 16 20 1 38 18 22 1 39 19 21 1 40 20 23 2 41 21 24 2 42 21 48 1 43 22 26 2 44 22 49 1 45 23 24 1 46 23 50 1 47 24 51 1 48 25 28 1 49 26 27 1 50 26 52 1 51 27 53 1 52 27 54 1 53 28 29 2 54 28 30 1 55 29 33 1 56 29 55 1 57 30 34 2 58 30 56 1 59 31 57 1 60 31 58 1 61 31 59 1 62 32 60 1 63 32 61 1 64 32 62 1 65 33 35 1 66 34 63 1 67 35 64 1 68 35 65 1 69 35 66 1 @SUBSTRUCTURE 1 noname 1