@MOLECULE 56842055 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4757 0.3716 0.1288 O.2 1 noname -0.2811 2 O2 -1.2540 -4.1083 -1.1899 O.3 1 noname -0.2542 3 O3 -2.7400 -2.9849 2.8141 O.2 1 noname -0.2476 4 N1 -2.2430 -1.2783 1.4100 N.3 1 noname 0.1065 5 N2 -2.0066 -3.4559 0.7423 N.2 1 noname -0.1224 6 C1 -0.5173 -1.8421 -0.3163 C.3 1 noname 0.1331 7 C2 -0.1957 -1.4492 -1.8199 C.3 1 noname -0.0302 8 C3 0.7509 -1.8441 0.5465 C.2 1 noname -0.0451 9 C4 -1.4537 -0.8565 0.3675 C.2 1 noname 0.0996 10 C5 -1.2675 -3.1507 -0.2712 C.2 1 noname 0.0691 11 C6 0.8699 -2.3069 -2.5680 C.3 1 noname -0.0636 12 C7 1.0786 -2.9206 1.4228 C.2 1 noname -0.0508 13 C8 1.6575 -0.7423 0.5673 C.2 1 noname -0.0508 14 C9 -2.3141 -2.6042 1.6998 C.2 1 noname 0.1176 15 C10 2.1686 -2.8705 2.3069 C.2 1 noname -0.0589 16 C11 2.7693 -0.7048 1.4348 C.2 1 noname -0.0589 17 C12 3.0186 -1.7600 2.3244 C.2 1 noname -0.0612 18 H1 -1.1139 -1.4630 -2.3998 H 1 noname 0.0282 19 H2 0.1704 -0.4156 -1.8711 H 1 noname 0.0282 20 H3 0.9860 -1.9680 -3.6002 H 1 noname 0.0231 21 H4 0.5713 -3.3516 -2.5807 H 1 noname 0.0231 22 H5 1.8644 -2.2099 -2.1233 H 1 noname 0.0231 23 H6 0.5202 -3.7707 1.4600 H 1 noname 0.0626 24 H7 1.5183 0.0589 -0.0484 H 1 noname 0.0626 25 H8 -2.7230 -0.6244 1.9292 H 1 noname 0.1420 26 H9 2.3417 -3.6539 2.9312 H 1 noname 0.0622 27 H10 3.4054 0.0890 1.4166 H 1 noname 0.0622 28 H11 3.8107 -1.7277 2.9746 H 1 noname 0.0622 29 H12 -1.3792 -3.6380 -2.0546 H 1 noname 0.2196 @BOND 1 1 9 2 2 2 10 1 3 2 29 1 4 3 14 2 5 4 9 1 6 4 14 1 7 4 25 1 8 5 10 2 9 5 14 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 7 18 1 16 7 19 1 17 8 12 2 18 8 13 1 19 11 20 1 20 11 21 1 21 11 22 1 22 12 15 1 23 12 23 1 24 13 16 2 25 13 24 1 26 15 17 2 27 15 26 1 28 16 17 1 29 16 27 1 30 17 28 1 @SUBSTRUCTURE 1 noname 1