@MOLECULE 70688193 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5979 -1.7466 -2.9624 O.2 1 noname -0.2637 2 O2 -3.3699 -2.7794 0.4695 O.2 1 noname -0.2809 3 N1 -1.6620 -3.1228 -1.2383 N.3 1 noname 0.1021 4 N2 -0.2511 -1.5511 -0.5760 N.3 1 noname -0.1236 5 C1 -1.3652 -1.3031 0.2603 C.3 1 noname 0.0867 6 C2 -1.8409 -4.4417 -1.7037 C.3 1 noname 0.0401 7 C3 -0.8001 -2.0819 -1.7752 C.2 1 noname 0.0880 8 C4 -2.2995 -2.4635 -0.0934 C.2 1 noname 0.1000 9 C5 1.1045 -1.4912 -0.2365 C.2 1 noname -0.0283 10 C6 -0.8792 -5.3236 -1.0487 C.2 1 noname -0.0570 11 C7 1.5836 -1.5156 1.1385 C.2 1 noname -0.0334 12 C8 2.0779 -1.4146 -1.2968 C.2 1 noname -0.0334 13 C9 0.0418 -6.0346 -1.8092 C.2 1 noname -0.0548 14 C10 -0.8847 -5.4523 0.3353 C.2 1 noname -0.0548 15 C11 3.9012 -1.4093 0.3395 C.2 1 noname -0.0557 16 C12 2.9825 -1.4753 1.4336 C.2 1 noname -0.0577 17 C13 3.4800 -1.3759 -1.0281 C.2 1 noname -0.0577 18 C14 0.9519 -7.0029 0.1984 C.2 1 noname -0.0587 19 C15 0.9574 -6.8742 -1.1856 C.2 1 noname -0.0643 20 C16 0.0309 -6.2919 0.9589 C.2 1 noname -0.0643 21 C17 5.3316 -1.3745 0.6302 C.3 1 noname -0.0025 22 C18 1.9136 -7.8848 0.8534 C.3 1 noname -0.0023 23 H1 -1.8319 -0.3607 -0.0262 H 1 noname 0.0537 24 H2 -1.1400 -1.1884 1.3206 H 1 noname 0.0537 25 H3 -2.8534 -4.7738 -1.4741 H 1 noname 0.0491 26 H4 -1.6847 -4.4708 -2.7821 H 1 noname 0.0491 27 H5 0.9106 -1.5621 1.9035 H 1 noname 0.0639 28 H6 1.7569 -1.3873 -2.2645 H 1 noname 0.0639 29 H7 0.0459 -5.9402 -2.8248 H 1 noname 0.0626 30 H8 -1.5606 -4.9306 0.8933 H 1 noname 0.0626 31 H9 3.3157 -1.4931 2.3975 H 1 noname 0.0625 32 H10 4.1598 -1.3261 -1.7869 H 1 noname 0.0625 33 H11 1.6333 -7.3959 -1.7436 H 1 noname 0.0625 34 H12 0.0268 -6.3863 1.9745 H 1 noname 0.0625 35 H13 5.7615 -0.4565 0.2296 H 1 noname 0.0279 36 H14 5.4839 -1.4065 1.7091 H 1 noname 0.0279 37 H15 5.8171 -2.2346 0.1691 H 1 noname 0.0279 38 H16 1.7753 -8.9043 0.4936 H 1 noname 0.0279 39 H17 1.7574 -7.8557 1.9318 H 1 noname 0.0279 40 H18 2.9261 -7.5527 0.6238 H 1 noname 0.0279 @BOND 1 1 7 2 2 2 8 2 3 3 6 1 4 3 7 1 5 3 8 1 6 4 5 1 7 4 7 1 8 4 9 1 9 5 8 1 10 5 23 1 11 5 24 1 12 6 10 1 13 6 25 1 14 6 26 1 15 9 11 2 16 9 12 1 17 10 13 2 18 10 14 1 19 11 16 1 20 11 27 1 21 12 17 2 22 12 28 1 23 13 19 1 24 13 29 1 25 14 20 2 26 14 30 1 27 15 16 2 28 15 17 1 29 15 21 1 30 16 31 1 31 17 32 1 32 18 19 2 33 18 20 1 34 18 22 1 35 19 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1