@MOLECULE 118796486 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3397 -1.9721 -2.8376 O.3 1 noname -0.1992 2 O2 -4.7558 -3.2441 -3.1164 O.3 1 noname -0.3892 3 N1 -0.4929 -1.5835 -3.6653 N.2 1 noname -0.2094 4 N2 -4.7977 -1.9542 -0.4309 N.3 1 noname -0.3093 5 C1 1.1107 -1.0443 -1.9356 C.3 1 noname -0.0007 6 C2 1.3781 0.3644 -1.3820 C.3 1 noname -0.0445 7 C3 2.5272 -0.6543 -1.4916 C.3 1 noname -0.0445 8 C4 0.6687 -1.1386 -3.3505 C.2 1 noname 0.0612 9 C5 1.4391 -0.8131 -4.5328 C.3 1 noname -0.0236 10 C6 -5.0994 -0.8356 0.4923 C.3 1 noname 0.0099 11 C7 -3.8722 -1.6564 -1.5493 C.3 1 noname 0.0242 12 C8 -3.5581 -2.8489 -2.4553 C.3 1 noname 0.0925 13 C9 -2.5325 -2.3728 -3.5031 C.3 1 noname 0.1043 14 C10 -6.1169 -1.3855 1.4839 C.3 1 noname -0.0474 15 C11 -3.9230 -0.3767 1.3747 C.3 1 noname -0.0474 16 C12 -5.8095 0.3853 -0.1274 C.3 1 noname -0.0474 17 H1 0.5102 -1.5739 -1.2197 H 1 noname 0.0365 18 H2 2.8852 -1.0890 -0.5691 H 1 noname 0.0273 19 H3 3.2651 -0.3115 -2.2041 H 1 noname 0.0273 20 H4 1.0891 0.5978 -0.3436 H 1 noname 0.0273 21 H5 1.3038 1.1370 -2.1263 H 1 noname 0.0273 22 H6 2.4295 -0.4148 -4.3069 H 1 noname 0.0293 23 H7 0.8880 -0.0942 -5.1391 H 1 noname 0.0293 24 H8 1.5019 -1.7044 -5.1572 H 1 noname 0.0293 25 H9 -4.2774 -0.8413 -2.1489 H 1 noname 0.0455 26 H10 -2.9491 -1.3034 -1.0895 H 1 noname 0.0455 27 H11 -4.4420 -2.7499 0.1029 H 1 noname 0.1228 28 H12 -3.1326 -3.6858 -1.8881 H 1 noname 0.0639 29 H13 -2.9426 -1.5268 -4.0546 H 1 noname 0.0622 30 H14 -2.2854 -3.1682 -4.2062 H 1 noname 0.0622 31 H15 -4.2468 0.4451 2.0133 H 1 noname 0.0249 32 H16 -3.5879 -1.2083 1.9947 H 1 noname 0.0249 33 H17 -3.1019 -0.0423 0.7406 H 1 noname 0.0249 34 H18 -5.9774 1.1377 0.6432 H 1 noname 0.0249 35 H19 -6.7665 0.0748 -0.5467 H 1 noname 0.0249 36 H20 -5.1864 0.8061 -0.9165 H 1 noname 0.0249 37 H21 -6.3852 -0.6073 2.1985 H 1 noname 0.0249 38 H22 -7.0088 -1.7092 0.9474 H 1 noname 0.0249 39 H23 -5.6848 -2.2334 2.0154 H 1 noname 0.0249 40 H24 -4.5694 -4.0081 -3.7011 H 1 noname 0.2106 @BOND 1 1 3 1 2 1 13 1 3 12 2 1 4 2 40 1 5 3 8 2 6 4 10 1 7 4 11 1 8 4 27 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 17 1 13 6 7 1 14 6 20 1 15 6 21 1 16 7 18 1 17 7 19 1 18 8 9 1 19 9 22 1 20 9 23 1 21 9 24 1 22 10 14 1 23 10 15 1 24 10 16 1 25 11 12 1 26 11 25 1 27 11 26 1 28 12 13 1 29 12 28 1 30 13 29 1 31 13 30 1 32 14 37 1 33 14 38 1 34 14 39 1 35 15 31 1 36 15 32 1 37 15 33 1 38 16 34 1 39 16 35 1 40 16 36 1 @SUBSTRUCTURE 1 noname 1