@MOLECULE 125424 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.8752 -6.5691 0.2853 O.3 1 noname -0.2487 2 C1 3.6947 -5.2469 0.4893 C.2 1 noname 0.0326 3 C2 2.7369 -7.1063 -0.3720 C.3 1 noname 0.0440 4 N1 4.1109 -4.3494 -0.4773 N.2 1 noname -0.2277 5 C3 3.0837 -4.8080 1.6875 C.2 1 noname 0.0028 6 C4 3.9668 -2.9727 -0.3550 C.2 1 noname 0.0077 7 C5 2.9430 -3.3898 1.7978 C.2 1 noname -0.0265 8 C6 3.3549 -2.4384 0.8332 C.2 1 noname -0.0101 9 N2 3.1958 -1.0849 0.9894 N.3 1 noname 0.0131 10 C7 2.7429 -0.0147 1.7839 C.2 1 noname 0.0634 11 N3 3.0573 1.0739 1.0020 N.2 1 noname -0.2452 12 C8 2.1019 0.2394 3.0669 C.2 1 noname 0.0135 13 C9 2.8178 2.3795 1.3292 C.2 1 noname 0.0189 14 C10 1.6532 -0.6398 4.0980 C.2 1 noname 0.0827 15 C11 1.8614 1.6228 3.3865 C.2 1 noname 0.0046 16 C12 2.2021 2.6987 2.5522 C.2 1 noname -0.0272 17 N4 1.0603 -0.1646 5.2546 N.2 1 noname -0.2171 18 N5 1.7976 -1.9846 3.9709 N.2 1 noname -0.2385 19 C13 1.9306 4.0811 2.9353 C.3 1 noname 0.0369 20 C14 0.6309 -0.9951 6.2400 C.2 1 noname 0.0964 21 C15 1.3718 -2.8345 4.9514 C.2 1 noname 0.0686 22 N6 0.6028 4.4667 2.4601 N.3 1 noname -0.3218 23 C16 1.9836 4.2078 4.4591 C.3 1 noname -0.0430 24 C17 2.9825 4.9996 2.3103 C.3 1 noname -0.0430 25 N7 0.7942 -2.3227 6.0720 N.2 1 noname -0.2274 26 N8 0.0600 -0.5076 7.3500 N.3 1 noname -0.0771 27 C18 1.5346 -4.2773 4.7988 C.3 1 noname 0.0696 28 H1 2.0155 -7.4468 0.3708 H 1 noname 0.0535 29 H2 2.2809 -6.3375 -0.9957 H 1 noname 0.0535 30 H3 3.0406 -7.9471 -0.9957 H 1 noname 0.0535 31 H4 2.7503 -5.5023 2.4588 H 1 noname 0.0667 32 H5 4.3218 -2.3336 -1.1635 H 1 noname 0.0857 33 H6 2.4782 -2.9970 2.7021 H 1 noname 0.0641 34 H7 3.5874 -0.7072 0.1385 H 1 noname 0.1358 35 H8 3.1139 3.1561 0.6240 H 1 noname 0.0843 36 H9 1.3843 1.8752 4.3335 H 1 noname 0.0635 37 H10 0.3881 5.4399 2.2960 H 1 noname 0.1192 38 H11 -0.0998 3.7599 2.2960 H 1 noname 0.1192 39 H12 1.9992 3.2138 4.9060 H 1 noname 0.0252 40 H13 2.8842 4.7500 4.7475 H 1 noname 0.0252 41 H14 1.1053 4.7500 4.8094 H 1 noname 0.0252 42 H15 3.5486 5.4938 3.0998 H 1 noname 0.0252 43 H16 3.6596 4.4093 1.6928 H 1 noname 0.0252 44 H17 2.4889 5.7501 1.6928 H 1 noname 0.0252 45 H18 0.6226 -0.3238 8.1683 H 1 noname 0.1273 46 H19 -0.9330 -0.3238 7.3682 H 1 noname 0.1273 47 H20 1.5872 -4.7431 5.7829 H 1 noname 0.0312 48 H21 0.6847 -4.6828 4.2498 H 1 noname 0.0312 49 H22 2.4535 -4.4832 4.2498 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 1 29 21 25 1 30 3 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 9 34 1 37 13 35 1 38 15 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1