@MOLECULE 245529 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 6.4082 4.4521 4.0439 O.2 1 noname -0.2510 2 C1 5.3533 3.8471 4.3333 C.2 1 noname 0.1303 3 N1 5.2296 2.4922 4.3821 N.3 1 noname -0.1046 4 N2 4.1900 4.4476 4.6378 N.3 1 noname -0.1055 5 C2 3.9540 2.2325 4.7665 C.2 1 noname 0.0296 6 C3 6.2345 1.5031 4.0430 C.3 1 noname 0.0235 7 C4 3.3113 3.4722 4.8830 C.2 1 noname 0.0324 8 C5 3.9453 5.8353 4.6885 C.3 1 noname 0.0008 9 C6 3.2310 1.0406 5.0409 C.2 1 noname 0.0152 10 C7 6.4182 1.2557 2.5372 C.3 1 noname -0.0365 11 C8 7.7375 1.8143 4.1747 C.3 1 noname -0.0365 12 C9 1.9462 3.5898 5.2013 C.2 1 noname 0.0271 13 C10 1.8321 1.1760 5.3495 C.2 1 noname 0.0415 14 C11 3.8098 -0.2488 5.0631 C.2 1 noname -0.0108 15 C12 7.9115 1.5729 2.6704 C.3 1 noname -0.0503 16 N3 1.2680 2.4257 5.4076 N.2 1 noname -0.2398 17 C13 0.9916 0.0683 5.6251 C.2 1 noname -0.0078 18 C14 3.0241 -1.4075 5.3854 C.2 1 noname -0.0326 19 C15 1.6225 -1.1989 5.6338 C.2 1 noname -0.0274 20 C16 3.6524 -2.7317 5.4786 C.2 1 noname -0.0208 21 C17 2.8884 -3.9021 5.8074 C.2 1 noname 0.0165 22 C18 5.0660 -2.9181 5.2742 C.2 1 noname -0.0199 23 N4 3.5206 -5.1068 5.8959 N.2 1 noname -0.2232 24 C19 5.7341 -4.1508 5.3714 C.2 1 noname 0.0074 25 C20 4.8665 -5.2366 5.6717 C.2 1 noname 0.0575 26 O2 5.3777 -6.4820 5.7396 O.3 1 noname -0.2422 27 C21 5.2088 -7.0731 4.4435 C.3 1 noname 0.0563 28 C22 5.5634 -8.5122 4.6720 C.3 1 noname -0.0161 29 C23 5.6863 -9.2205 3.3231 C.3 1 noname 0.0004 30 N5 6.4218 -10.5144 3.4506 N.3 1 noname -0.3031 31 C24 6.0994 -11.3906 2.2591 C.3 1 noname -0.0018 32 C25 7.8838 -10.3294 3.8396 C.3 1 noname -0.0018 33 C26 7.2625 -12.2921 1.7369 C.3 1 noname -0.0403 34 C27 8.8745 -10.3764 2.6498 C.3 1 noname -0.0403 35 C28 8.6662 -11.6410 1.7818 C.3 1 noname -0.0509 36 H1 5.7774 0.7975 4.7368 H 1 noname 0.0476 37 H2 3.8886 6.1565 5.7286 H 1 noname 0.0404 38 H3 4.7555 6.3656 4.1881 H 1 noname 0.0404 39 H4 3.0025 6.0565 4.1881 H 1 noname 0.0404 40 H5 6.2679 0.2030 2.2975 H 1 noname 0.0283 41 H6 5.9115 2.0250 1.9546 H 1 noname 0.0283 42 H7 7.8956 2.8651 4.4173 H 1 noname 0.0283 43 H8 8.2443 1.0398 4.7505 H 1 noname 0.0283 44 H9 1.4329 4.5477 5.2850 H 1 noname 0.0857 45 H10 4.8697 -0.3504 4.8300 H 1 noname 0.0636 46 H11 8.5110 0.6803 2.4913 H 1 noname 0.0268 47 H12 8.1534 2.5037 2.1574 H 1 noname 0.0268 48 H13 -0.0748 0.1840 5.8187 H 1 noname 0.0645 49 H14 0.9930 -2.0637 5.8436 H 1 noname 0.0629 50 H15 1.8146 -3.8758 5.9923 H 1 noname 0.0846 51 H16 5.6819 -2.0540 5.0250 H 1 noname 0.0631 52 H17 6.8099 -4.2537 5.2291 H 1 noname 0.0667 53 H18 4.1502 -7.0092 4.1914 H 1 noname 0.0573 54 H19 5.9540 -6.6295 3.7832 H 1 noname 0.0573 55 H20 6.5526 -8.5184 5.1298 H 1 noname 0.0303 56 H21 4.7182 -8.9601 5.1946 H 1 noname 0.0303 57 H22 4.6748 -9.4806 3.0111 H 1 noname 0.0431 58 H23 6.3056 -8.5853 2.6897 H 1 noname 0.0431 59 H24 5.3285 -12.0728 2.6173 H 1 noname 0.0430 60 H25 5.8766 -10.6913 1.4532 H 1 noname 0.0430 61 H26 7.9495 -9.3201 4.2460 H 1 noname 0.0430 62 H27 8.1268 -11.1866 4.4675 H 1 noname 0.0430 63 H28 7.3131 -13.1371 2.4235 H 1 noname 0.0279 64 H29 7.0549 -12.4602 0.6801 H 1 noname 0.0279 65 H30 8.6302 -9.5254 2.0141 H 1 noname 0.0279 66 H31 9.8705 -10.4642 3.0840 H 1 noname 0.0279 67 H32 9.3082 -12.3969 2.2342 H 1 noname 0.0267 68 H33 8.8511 -11.3096 0.7600 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 17 19 1 22 18 20 1 23 18 19 2 24 20 21 2 25 20 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 35 1 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 14 45 1 51 15 46 1 52 15 47 1 53 17 48 1 54 19 49 1 55 21 50 1 56 22 51 1 57 24 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 @SUBSTRUCTURE 1 noname 1