@MOLECULE 40 43 1 SMALL USER_CHARGES @ATOM 1 C1 1.0344 -1.5348 0.0110 C.3 1 noname -0.0579 2 N1 -0.0186 -0.5681 0.1169 N.3 1 noname -0.0299 3 C2 0.0504 0.7198 -0.2862 C.2 1 noname -0.0887 4 C3 -1.1625 1.3917 -0.0808 C.2 1 noname -0.0206 5 C4 -1.9702 0.4201 0.5354 C.2 1 noname -0.0250 6 C5 -3.2931 0.4822 1.0277 C.2 1 noname -0.0377 7 C6 -3.8641 -0.6617 1.6224 C.2 1 noname -0.0536 8 C7 -3.1276 -1.8610 1.7155 C.2 1 noname -0.0508 9 C8 -1.8093 -1.9252 1.2199 C.2 1 noname -0.0418 10 C9 -1.2435 -0.7702 0.6386 C.2 1 noname -0.0744 11 C10 -1.5664 2.7079 -0.3597 C.2 1 noname 0.0061 12 C11 -1.0125 3.7360 -1.0497 C.2 1 noname 0.0490 13 C12 -1.6162 4.9859 -1.2029 C.2 1 noname 0.0124 14 C13 -0.7565 5.8192 -1.9168 C.2 1 noname 0.0279 15 C14 -1.0743 7.1488 -2.2334 C.2 1 noname -0.0053 16 C15 -2.3288 7.6449 -1.8298 C.2 1 noname 0.0276 17 C16 -3.2319 6.8241 -1.1143 C.2 1 noname 0.0240 18 C17 -2.8708 5.4936 -0.7935 C.2 1 noname 0.0409 19 S1 -4.8117 7.4672 -0.6382 S 1 noname -0.1223 20 O1 -4.6335 8.6848 0.3906 O.2 1 noname -0.1997 21 O2 -5.6090 7.9829 -1.9309 O.2 1 noname -0.1997 22 N2 -5.7746 6.2224 0.1400 N.3 1 noname -0.0107 23 N3 0.3253 5.1161 -2.2267 N.3 1 noname -0.1308 24 C18 0.1857 3.8676 -1.7475 C.2 1 noname 0.1002 25 O3 1.0688 3.0186 -1.9843 O.2 1 noname -0.2755 26 H1 1.3572 -1.8312 1.0091 H 1 noname 0.0436 27 H2 0.6715 -2.4098 -0.5282 H 1 noname 0.0436 28 H3 1.8752 -1.0986 -0.5282 H 1 noname 0.0436 29 H4 0.9536 1.1538 -0.7150 H 1 noname 0.0797 30 H5 -3.8684 1.4048 0.9495 H 1 noname 0.0629 31 H6 -4.8810 -0.6186 2.0125 H 1 noname 0.0622 32 H7 -3.5790 -2.7417 2.1722 H 1 noname 0.0623 33 H8 -1.2378 -2.8511 1.2850 H 1 noname 0.0642 34 H9 -2.5318 2.9985 0.0545 H 1 noname 0.0637 35 H10 -0.3682 7.7772 -2.7764 H 1 noname 0.0640 36 H11 -2.6027 8.6716 -2.0728 H 1 noname 0.0639 37 H12 -3.5581 4.8608 -0.2320 H 1 noname 0.0646 38 H13 -6.7434 6.3994 0.3638 H 1 noname 0.1404 39 H14 -5.3597 5.3291 0.3638 H 1 noname 0.1404 40 H15 1.1196 5.4707 -2.7399 H 1 noname 0.1374 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 5 10 1 11 2 10 1 12 4 11 1 13 11 12 2 14 12 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 13 18 1 21 17 19 1 22 19 20 2 23 19 21 2 24 19 22 1 25 14 23 1 26 23 24 1 27 12 24 1 28 24 25 2 29 1 26 1 30 1 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 11 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 22 38 1 42 22 39 1 43 23 40 1 @SUBSTRUCTURE 1 noname 1