@MOLECULE 71402191 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8045 -2.3650 -1.0688 O.3 1 noname -0.2025 2 O2 -1.3051 -3.8707 -2.5672 O.2 1 noname -0.2537 3 C1 -0.5305 -1.5055 0.0616 C.3 1 noname 0.0758 4 C2 1.0287 -1.3440 0.0608 C.3 1 noname -0.0197 5 C3 -1.3270 -0.1785 -0.2070 C.3 1 noname -0.0197 6 C4 1.6131 0.0594 0.4094 C.3 1 noname -0.0290 7 C5 -0.6312 1.1763 0.1471 C.3 1 noname -0.0290 8 C6 0.7932 1.2575 0.4325 C.2 1 noname -0.0733 9 C7 -0.9503 -1.9766 1.4904 C.3 1 noname -0.0351 10 C8 1.3632 2.4598 0.7530 C.2 1 noname -0.0751 11 C9 -1.2960 -3.6126 -1.3430 C.2 1 noname 0.1417 12 C10 2.7952 2.6476 1.0784 C.3 1 noname -0.0439 13 C11 0.6265 3.7408 0.8169 C.3 1 noname -0.0439 14 C12 -1.8042 -4.6231 -0.3892 C.3 1 noname 0.0334 15 C13 -0.8145 -5.7580 -0.1065 C.3 1 noname -0.0468 16 C14 -0.7917 -6.3770 1.3126 C.3 1 noname -0.0649 17 H1 1.4715 -2.0599 0.7589 H 1 noname 0.0299 18 H2 1.4675 -1.6539 -0.8923 H 1 noname 0.0299 19 H3 -2.2741 -0.1850 0.3418 H 1 noname 0.0299 20 H4 -1.6717 -0.1213 -1.2426 H 1 noname 0.0299 21 H5 -1.1393 1.5741 1.0270 H 1 noname 0.0313 22 H6 -0.8251 1.8537 -0.6843 H 1 noname 0.0313 23 H7 2.0469 -0.0254 1.4040 H 1 noname 0.0313 24 H8 2.4218 0.2495 -0.2975 H 1 noname 0.0313 25 H9 -0.7115 -1.2281 2.2116 H 1 noname 0.0260 26 H10 -2.0349 -2.1081 1.5705 H 1 noname 0.0260 27 H11 -0.4294 -2.8957 1.7872 H 1 noname 0.0260 28 H12 2.8972 3.0831 2.0731 H 1 noname 0.0276 29 H13 3.4224 1.7590 1.0697 H 1 noname 0.0276 30 H14 0.7273 4.1790 1.8109 H 1 noname 0.0276 31 H15 -0.4394 3.7047 0.6028 H 1 noname 0.0276 32 H16 1.0628 4.4300 0.0956 H 1 noname 0.0276 33 H17 3.2309 3.3360 0.3565 H 1 noname 0.0276 34 H18 -2.7170 -5.0750 -0.7565 H 1 noname 0.0372 35 H19 -2.0157 -4.0923 0.5339 H 1 noname 0.0372 36 H20 -0.9472 -6.5483 -0.8455 H 1 noname 0.0269 37 H21 0.1799 -5.3309 -0.2356 H 1 noname 0.0269 38 H22 -0.0403 -7.1656 1.3530 H 1 noname 0.0230 39 H23 -1.7713 -6.7964 1.5418 H 1 noname 0.0230 40 H24 -0.5474 -5.6046 2.0419 H 1 noname 0.0230 @BOND 1 1 3 1 2 1 11 1 3 2 11 2 4 3 4 1 5 3 5 1 6 3 9 1 7 4 6 1 8 4 17 1 9 4 18 1 10 5 7 1 11 5 19 1 12 5 20 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 8 1 17 7 21 1 18 7 22 1 19 8 10 2 20 9 25 1 21 9 26 1 22 9 27 1 23 10 12 1 24 10 13 1 25 11 14 1 26 12 28 1 27 12 29 1 28 12 33 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 15 1 33 14 34 1 34 14 35 1 35 15 16 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 16 40 1 @SUBSTRUCTURE 1 noname 1