@MOLECULE 118984362 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3555 -1.5790 -0.4784 O.3 1 noname -0.1996 2 O2 -0.1831 -1.5746 -2.5329 O.2 1 noname -0.2512 3 O3 -2.4240 2.2247 -0.7439 O.3 1 noname -0.2179 4 O4 -0.9095 1.1378 -2.0077 O.2 1 noname -0.2546 5 C1 -3.6398 -0.4785 -2.0639 C.3 1 noname -0.0085 6 C2 -2.6422 -1.5217 -2.5889 C.3 1 noname 0.0594 7 C3 -3.1588 0.8786 -2.6342 C.3 1 noname 0.0511 8 C4 -2.4595 -1.0064 -4.0180 C.3 1 noname -0.0371 9 C5 -2.5750 0.5343 -4.0086 C.3 1 noname -0.0395 10 C6 -5.0368 -0.7920 -2.6034 C.3 1 noname -0.0581 11 C7 -3.7331 -0.4728 -0.5368 C.3 1 noname -0.0581 12 C8 -3.2194 -2.9379 -2.5088 C.3 1 noname -0.0497 13 C9 -1.2652 -1.5606 -1.9073 C.2 1 noname 0.1455 14 C10 -2.1058 1.4198 -1.7799 C.2 1 noname 0.1367 15 C11 -0.0902 -1.4083 0.1660 C.3 1 noname 0.0895 16 C12 0.0322 0.0389 0.5841 C.2 1 noname -0.0510 17 C13 -0.0694 -2.4968 1.2548 C.3 1 noname -0.0338 18 C14 -0.5092 0.5390 1.8242 C.2 1 noname -0.0508 19 C15 0.6973 0.9688 -0.3102 C.2 1 noname -0.0508 20 C16 -0.3396 1.9059 2.2012 C.2 1 noname -0.0632 21 C17 0.8710 2.3369 0.0402 C.2 1 noname -0.0632 22 C18 0.3582 2.7847 1.3047 C.2 1 noname -0.0584 23 C19 0.5526 4.1790 1.6917 C.3 1 noname -0.0023 24 H1 -3.9547 1.6215 -2.6867 H 1 noname 0.0414 25 H2 -3.2366 -1.4251 -4.6573 H 1 noname 0.0278 26 H3 -1.5103 -1.3334 -4.4425 H 1 noname 0.0278 27 H4 -3.2683 0.8514 -4.7877 H 1 noname 0.0275 28 H5 -1.6108 1.0307 -4.1176 H 1 noname 0.0275 29 H6 -5.7448 -0.0517 -2.2308 H 1 noname 0.0236 30 H7 -5.0205 -0.7631 -3.6929 H 1 noname 0.0236 31 H8 -5.3404 -1.7846 -2.2708 H 1 noname 0.0236 32 H9 -4.4519 0.2827 -0.2194 H 1 noname 0.0236 33 H10 -4.0589 -1.4531 -0.1890 H 1 noname 0.0236 34 H11 -2.7549 -0.2439 -0.1139 H 1 noname 0.0236 35 H12 -2.4872 -3.6506 -2.8882 H 1 noname 0.0241 36 H13 -4.1271 -2.9948 -3.1095 H 1 noname 0.0241 37 H14 -3.4547 -3.1761 -1.4715 H 1 noname 0.0241 38 H15 -1.7958 2.9172 -0.4504 H 1 noname 0.2213 39 H16 0.7721 -1.7054 -0.4458 H 1 noname 0.0658 40 H17 0.8701 -2.4425 1.8049 H 1 noname 0.0260 41 H18 -0.9017 -2.3403 1.9409 H 1 noname 0.0260 42 H19 -0.1618 -3.4781 0.7894 H 1 noname 0.0260 43 H20 -1.0204 -0.0928 2.4406 H 1 noname 0.0626 44 H21 1.0473 0.6347 -1.2081 H 1 noname 0.0626 45 H22 -0.7064 2.2509 3.0882 H 1 noname 0.0625 46 H23 1.3471 2.9824 -0.5899 H 1 noname 0.0625 47 H24 0.0775 4.8295 0.9574 H 1 noname 0.0279 48 H25 0.1061 4.3498 2.6713 H 1 noname 0.0279 49 H26 1.6194 4.3986 1.7353 H 1 noname 0.0279 @BOND 1 1 13 1 2 1 15 1 3 2 13 2 4 3 14 1 5 3 38 1 6 4 14 2 7 5 6 1 8 5 7 1 9 5 10 1 10 5 11 1 11 6 8 1 12 6 12 1 13 6 13 1 14 7 9 1 15 7 14 1 16 7 24 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 12 37 1 31 15 16 1 32 15 17 1 33 15 39 1 34 16 18 2 35 16 19 1 36 17 40 1 37 17 41 1 38 17 42 1 39 18 20 1 40 18 43 1 41 19 21 2 42 19 44 1 43 20 22 2 44 20 45 1 45 21 22 1 46 21 46 1 47 22 23 1 48 23 47 1 49 23 48 1 50 23 49 1 @SUBSTRUCTURE 1 noname 1