@MOLECULE 118796487 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5701 -0.9957 -2.1043 O.3 1 noname -0.1992 2 O2 -4.3389 -3.1759 -4.3347 O.3 1 noname -0.3892 3 N1 -2.7291 -0.5622 -0.9268 N.2 1 noname -0.2094 4 N2 -1.6354 -3.5732 -5.2453 N.3 1 noname -0.3093 5 C1 -2.0841 0.7546 0.9389 C.3 1 noname -0.0007 6 C2 -2.2285 2.2811 1.0380 C.3 1 noname -0.0445 7 C3 -0.9884 1.6190 1.6467 C.3 1 noname -0.0445 8 C4 -1.8303 0.2234 -0.4231 C.2 1 noname 0.0612 9 C5 -0.6283 0.5666 -1.2103 C.3 1 noname -0.0236 10 C6 -0.3509 -4.3312 -5.2557 C.3 1 noname 0.0099 11 C7 -2.0360 -3.0589 -3.9185 C.3 1 noname 0.0242 12 C8 -3.3268 -2.2812 -3.9250 C.3 1 noname 0.0925 13 C9 -3.6224 -1.8507 -2.4853 C.3 1 noname 0.1043 14 C10 -0.1202 -4.8135 -6.6910 C.3 1 noname -0.0474 15 C11 0.8868 -3.4605 -4.9239 C.3 1 noname -0.0474 16 C12 -0.3738 -5.6243 -4.4014 C.3 1 noname -0.0474 17 H1 -2.9059 0.3334 1.5464 H 1 noname 0.0365 18 H2 -2.8925 2.6923 1.7915 H 1 noname 0.0273 19 H3 -2.1637 2.7843 0.0666 H 1 noname 0.0273 20 H4 -0.9706 1.5695 2.7512 H 1 noname 0.0273 21 H5 -0.1168 2.0374 1.1330 H 1 noname 0.0273 22 H6 0.0609 1.2662 -0.7686 H 1 noname 0.0293 23 H7 -0.9288 0.9250 -2.1948 H 1 noname 0.0293 24 H8 -0.1149 -0.3689 -1.4324 H 1 noname 0.0293 25 H9 -2.1153 -3.8886 -3.2160 H 1 noname 0.0455 26 H10 -1.2266 -2.4157 -3.5732 H 1 noname 0.0455 27 H11 -1.5787 -2.7976 -5.9084 H 1 noname 0.1228 28 H12 -3.1981 -1.4390 -4.6103 H 1 noname 0.0639 29 H13 -4.5643 -1.3030 -2.4560 H 1 noname 0.0622 30 H14 -3.7149 -2.7014 -1.8102 H 1 noname 0.0622 31 H15 0.8132 -5.3743 -6.7403 H 1 noname 0.0249 32 H16 -0.9465 -5.4557 -6.9958 H 1 noname 0.0249 33 H17 0.5967 -6.1168 -4.4617 H 1 noname 0.0249 34 H18 -1.1457 -6.2952 -4.7783 H 1 noname 0.0249 35 H19 -0.5884 -5.3702 -3.3634 H 1 noname 0.0249 36 H20 1.7839 -4.0791 -4.9503 H 1 noname 0.0249 37 H21 0.7718 -3.0295 -3.9293 H 1 noname 0.0249 38 H22 0.9756 -2.6602 -5.6586 H 1 noname 0.0249 39 H23 -0.0630 -3.9536 -7.3585 H 1 noname 0.0249 40 H24 -5.2001 -2.7086 -4.3529 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 18 1 15 6 19 1 16 7 20 1 17 7 21 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 31 1 33 14 32 1 34 14 39 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 33 1 39 16 34 1 40 16 35 1 @SUBSTRUCTURE 1 noname 1