@MOLECULE simmondsin 51 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1472 -0.8669 0.8239 O.3 1 UNL1111111111 -0.3367 2 O 1.2552 0.5159 -0.2103 O.3 1 UNL1111111111 -0.4606 3 O -2.2242 -2.0053 -0.3947 O.3 1 UNL1111111111 -0.3502 4 O -3.8422 -0.2667 -1.6516 O.3 1 UNL1111111111 -0.3813 5 O 1.9793 -2.5785 1.5027 O.3 1 UNL1111111111 -0.5434 6 O -2.3025 1.9772 -1.4133 O.3 1 UNL1111111111 -0.5688 7 O 4.0551 -2.4825 -0.4465 O.3 1 UNL1111111111 -0.5636 8 O 4.7215 0.2081 -1.3167 O.3 1 UNL1111111111 -0.5378 9 O 1.5595 3.0797 -1.1585 O.3 1 UNL1111111111 -0.5351 10 N 0.2784 3.2017 2.9432 N.1 1 UNL1111111111 -0.2682 11 C -1.0249 0.0412 1.4874 C.3 1 UNL1111111111 0.0894 12 C -2.2815 -0.7983 1.7613 C.3 1 UNL1111111111 -0.3551 13 C -3.0079 -1.2140 0.4730 C.3 1 UNL1111111111 0.0622 14 C -3.3276 0.0430 -0.3710 C.3 1 UNL1111111111 0.0281 15 C 1.1922 -0.4763 0.8155 C.3 1 UNL1111111111 0.2665 16 C 1.9779 -1.7318 0.3728 C.3 1 UNL1111111111 0.0657 17 C -2.0132 0.7919 -0.7005 C.3 1 UNL1111111111 0.1247 18 C 3.4251 -1.3139 0.0358 C.3 1 UNL1111111111 0.0353 19 C -1.3311 1.1989 0.5702 C.2 1 UNL1111111111 0.0222 20 C 3.4110 -0.1972 -1.0190 C.3 1 UNL1111111111 0.0337 21 C 2.5540 0.9828 -0.5169 C.3 1 UNL1111111111 0.0215 22 C 2.3070 1.9957 -1.6511 C.3 1 UNL1111111111 -0.0071 23 C -1.0258 2.4752 0.8478 C.2 1 UNL1111111111 -0.2110 24 C -1.7639 -3.2229 0.1628 C.3 1 UNL1111111111 -0.2116 25 C -5.0812 -0.9477 -1.6333 C.3 1 UNL1111111111 -0.1958 26 C -0.3166 2.8724 2.0051 C.1 1 UNL1111111111 0.1338 27 H -0.5603 0.3715 2.4472 H 1 UNL1111111111 0.1421 28 H -1.9893 -1.7022 2.3346 H 1 UNL1111111111 0.1733 29 H -2.9710 -0.2273 2.4187 H 1 UNL1111111111 0.1595 30 H -3.9344 -1.7781 0.7216 H 1 UNL1111111111 0.1192 31 H -4.0489 0.7011 0.1601 H 1 UNL1111111111 0.1374 32 H 1.5316 -0.0474 1.7793 H 1 UNL1111111111 0.1301 33 H 1.4811 -2.2544 -0.4747 H 1 UNL1111111111 0.1620 34 H -1.3360 0.1544 -1.3290 H 1 UNL1111111111 0.1852 35 H 3.9853 -1.0250 0.9546 H 1 UNL1111111111 0.1464 36 H 3.0471 -0.5767 -2.0045 H 1 UNL1111111111 0.1710 37 H 2.9932 1.4792 0.3746 H 1 UNL1111111111 0.1409 38 H 1.7751 1.5317 -2.5016 H 1 UNL1111111111 0.1326 39 H 3.2552 2.4493 -1.9956 H 1 UNL1111111111 0.1529 40 H -1.3069 3.2927 0.1613 H 1 UNL1111111111 0.2131 41 H 2.6176 -3.3157 1.3594 H 1 UNL1111111111 0.3369 42 H -2.9014 1.7736 -2.1652 H 1 UNL1111111111 0.3432 43 H 4.6193 -2.2790 -1.2239 H 1 UNL1111111111 0.3401 44 H 5.1792 0.5753 -0.5310 H 1 UNL1111111111 0.3209 45 H -1.4134 -3.7695 -0.7222 H 1 UNL1111111111 0.1442 46 H -2.5628 -3.7761 0.6602 H 1 UNL1111111111 0.1131 47 H -0.9205 -3.0431 0.8439 H 1 UNL1111111111 0.1491 48 H -5.3824 -0.9286 -2.6881 H 1 UNL1111111111 0.1481 49 H -5.8205 -0.4308 -1.0155 H 1 UNL1111111111 0.1197 50 H -4.9407 -1.9826 -1.3039 H 1 UNL1111111111 0.1310 51 H 0.6537 2.7681 -0.9192 H 1 UNL1111111111 0.3309 @BOND 1 1 11 1 2 1 15 1 3 2 15 1 4 2 21 1 5 3 13 1 6 3 24 1 7 4 14 1 8 4 25 1 9 5 16 1 10 5 41 1 11 6 17 1 12 6 42 1 13 7 18 1 14 7 43 1 15 8 20 1 16 8 44 1 17 9 22 1 18 9 51 1 19 10 26 3 20 11 12 1 21 11 19 1 22 11 27 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 1 27 13 30 1 28 14 17 1 29 14 31 1 30 15 16 1 31 15 32 1 32 16 18 1 33 16 33 1 34 17 19 1 35 17 34 1 36 18 20 1 37 18 35 1 38 19 23 2 39 20 21 1 40 20 36 1 41 21 22 1 42 21 37 1 43 22 38 1 44 22 39 1 45 23 26 1 46 23 40 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1