@MOLECULE 222583 70 74 1 SMALL USER_CHARGES @ATOM 1 S1 0.1120 1.0757 1.1210 S.3 1 noname -0.0998 2 C1 1.3033 1.9322 0.2045 C.2 1 noname 0.0139 3 C2 -1.4662 1.1348 0.2574 C.3 1 noname -0.0134 4 C3 2.0974 1.2797 -0.7753 C.2 1 noname 0.0592 5 C4 1.5304 3.3088 0.3955 C.2 1 noname 0.0292 6 N1 3.0445 1.9706 -1.4721 N.2 1 noname -0.2275 7 N2 1.9290 -0.0118 -1.1419 N.3 1 noname -0.0869 8 N3 2.4857 3.9325 -0.3607 N.2 1 noname -0.2523 9 C5 3.2643 3.3044 -1.3029 C.2 1 noname 0.0657 10 C6 2.5986 -1.0731 -0.4059 C.3 1 noname 0.0282 11 C7 1.2056 -0.2413 -2.3788 C.3 1 noname 0.0282 12 C8 4.2535 3.9639 -2.0737 C.2 1 noname -0.0182 13 C9 3.1069 -2.2023 -1.3587 C.3 1 noname 0.0599 14 C10 2.1020 -1.0693 -3.3538 C.3 1 noname 0.0599 15 C11 4.4602 5.3654 -1.8787 C.2 1 noname -0.0128 16 C12 5.0373 3.1916 -3.0070 C.2 1 noname -0.0128 17 O1 3.2602 -1.7091 -2.7236 O.3 1 noname -0.3786 18 C13 5.4929 6.0098 -2.6162 C.2 1 noname -0.0220 19 C14 6.0662 3.8184 -3.7398 C.2 1 noname -0.0220 20 C15 6.2809 5.2097 -3.5270 C.2 1 noname -0.0042 21 N4 7.3134 5.6651 -4.3106 N.3 1 noname -0.1236 22 C16 7.2142 6.9367 -4.8905 C.2 1 noname 0.1197 23 O2 6.0584 7.4122 -4.8634 O.2 1 noname -0.2544 24 N5 8.1691 7.7919 -5.5034 N.3 1 noname -0.1327 25 C17 7.8464 9.1094 -5.7823 C.2 1 noname -0.0525 26 C18 8.8323 9.8832 -6.4710 C.2 1 noname -0.0357 27 C19 6.5866 9.7011 -5.4031 C.2 1 noname -0.0357 28 C20 8.5401 11.2505 -6.7764 C.2 1 noname -0.0584 29 C21 6.3068 11.0435 -5.7109 C.2 1 noname -0.0584 30 C22 7.2763 11.8327 -6.3977 C.2 1 noname -0.0308 31 N6 6.9557 13.1831 -6.6860 N.3 1 noname -0.1341 32 C23 6.9364 13.7309 -8.0275 C.3 1 noname 0.0159 33 C24 6.5341 14.0963 -5.6554 C.3 1 noname 0.0159 34 C25 5.6085 14.4609 -8.4176 C.3 1 noname 0.0112 35 C26 5.0448 14.5486 -5.8727 C.3 1 noname 0.0112 36 N7 4.5911 14.5601 -7.3071 N.3 1 noname -0.3037 37 C27 3.7305 15.7195 -7.5367 C.3 1 noname -0.0132 38 H1 -2.2774 1.1652 0.9848 H 1 noname 0.0347 39 H2 -1.5051 2.0268 -0.3677 H 1 noname 0.0347 40 H3 -1.5717 0.2481 -0.3677 H 1 noname 0.0347 41 H4 0.9684 3.8899 1.1267 H 1 noname 0.0853 42 H5 3.4733 -0.5991 0.0394 H 1 noname 0.0459 43 H6 1.8273 -1.5034 0.2329 H 1 noname 0.0459 44 H7 0.3471 -0.8548 -2.1056 H 1 noname 0.0459 45 H8 1.0533 0.7457 -2.8156 H 1 noname 0.0459 46 H9 4.1126 -2.4759 -1.0394 H 1 noname 0.0580 47 H10 2.3275 -2.9622 -1.4155 H 1 noname 0.0580 48 H11 1.4951 -1.9003 -3.7133 H 1 noname 0.0580 49 H12 2.5344 -0.3635 -4.0630 H 1 noname 0.0580 50 H13 3.8425 5.9314 -1.1814 H 1 noname 0.0630 51 H14 4.8511 2.1285 -3.1592 H 1 noname 0.0630 52 H15 5.6737 7.0770 -2.4883 H 1 noname 0.0639 53 H16 6.6727 3.2490 -4.4442 H 1 noname 0.0639 54 H17 8.1240 5.0805 -4.4565 H 1 noname 0.1385 55 H18 9.0914 7.4582 -5.7445 H 1 noname 0.1385 56 H19 9.7863 9.4403 -6.7570 H 1 noname 0.0639 57 H20 5.8305 9.1218 -4.8731 H 1 noname 0.0639 58 H21 9.2837 11.8513 -7.2999 H 1 noname 0.0639 59 H22 5.3465 11.4689 -5.4195 H 1 noname 0.0639 60 H23 7.7254 14.4830 -8.0191 H 1 noname 0.0448 61 H24 7.0236 12.8569 -8.6729 H 1 noname 0.0448 62 H25 6.5780 13.5160 -4.7337 H 1 noname 0.0448 63 H26 7.1725 14.9710 -5.7796 H 1 noname 0.0448 64 H27 5.8803 15.4923 -8.6421 H 1 noname 0.0443 65 H28 5.1325 13.8443 -9.1801 H 1 noname 0.0443 66 H29 4.4200 13.7972 -5.3898 H 1 noname 0.0443 67 H30 4.9886 15.5899 -5.5553 H 1 noname 0.0443 68 H31 3.4204 16.1372 -6.5789 H 1 noname 0.0394 69 H32 4.2794 16.4732 -8.1013 H 1 noname 0.0394 70 H33 2.8501 15.4124 -8.1013 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 36 1 41 36 37 1 42 3 38 1 43 3 39 1 44 3 40 1 45 5 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 13 46 1 51 13 47 1 52 14 48 1 53 14 49 1 54 15 50 1 55 16 51 1 56 18 52 1 57 19 53 1 58 21 54 1 59 24 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 37 68 1 73 37 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1