@MOLECULE 123347 32 35 1 SMALL USER_CHARGES @ATOM 1 O1 1.3590 -0.0116 -0.0241 O.3 1 noname -0.3547 2 C1 1.7536 1.2803 -0.0749 C.2 1 noname 0.1318 3 C2 0.0304 -0.0207 0.1041 C.2 1 noname 0.0267 4 N1 0.7132 2.1271 0.0161 N.2 1 noname -0.2007 5 N2 3.0293 1.6705 -0.2008 N.3 1 noname -0.0643 6 C3 -0.3533 1.3318 0.1141 C.2 1 noname 0.0437 7 C4 -0.8202 -1.1331 0.1935 C.2 1 noname 0.0021 8 C5 -1.7099 1.6799 0.1897 C.2 1 noname 0.0103 9 C6 -2.1823 -0.7640 0.2577 C.2 1 noname -0.0269 10 C7 -2.6751 0.6100 0.2434 C.2 1 noname -0.0206 11 C8 -4.0904 0.9053 0.2761 C.2 1 noname -0.0372 12 C9 -5.0348 -0.1701 0.3346 C.2 1 noname -0.0223 13 C10 -4.5895 2.2619 0.2511 C.2 1 noname -0.0344 14 C11 -6.4020 0.1180 0.3702 C.2 1 noname 0.0091 15 C12 -5.9508 2.6154 0.2847 C.2 1 noname -0.0097 16 C13 -6.8264 1.5074 0.3448 C.2 1 noname 0.0402 17 C14 -7.3338 -0.9437 0.4306 C.2 1 noname 0.0098 18 N3 -8.1747 1.7404 0.3820 N.2 1 noname -0.2353 19 C15 -8.7063 -0.6129 0.4659 C.2 1 noname 0.0209 20 C16 -9.1077 0.7458 0.4404 C.2 1 noname 0.0354 21 C17 -9.5955 -1.5486 0.5213 C.1 1 noname 0.0685 22 N4 -10.3856 -2.3800 0.5705 N.1 1 noname -0.1822 23 H1 3.7659 0.9811 -0.2483 H 1 noname 0.1278 24 H2 3.2543 2.6539 -0.2483 H 1 noname 0.1278 25 H3 -0.4645 -2.1633 0.2110 H 1 noname 0.0651 26 H4 -1.9998 2.7305 0.2060 H 1 noname 0.0652 27 H5 -2.8942 -1.5869 0.3219 H 1 noname 0.0630 28 H6 -4.7120 -1.2111 0.3521 H 1 noname 0.0636 29 H7 -3.8796 3.0876 0.2028 H 1 noname 0.0629 30 H8 -6.2946 3.6496 0.2659 H 1 noname 0.0645 31 H9 -7.0051 -1.9828 0.4493 H 1 noname 0.0644 32 H10 -10.1590 1.0325 0.4665 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 3 26 5 23 1 27 5 24 1 28 7 25 1 29 8 26 1 30 9 27 1 31 12 28 1 32 13 29 1 33 15 30 1 34 17 31 1 35 20 32 1 @SUBSTRUCTURE 1 noname 1