@MOLECULE 76971940 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.7661 2.1736 -1.6953 O.3 1 noname -0.3727 2 N1 0.4607 1.0037 0.6260 N.3 1 noname -0.2952 3 C1 -0.9040 0.4745 0.8487 C.3 1 noname 0.0098 4 C2 -0.9483 -0.6767 1.8667 C.3 1 noname -0.0375 5 C3 -1.6445 -0.0580 -0.4208 C.3 1 noname -0.0375 6 C4 1.4426 0.1740 -0.1809 C.3 1 noname 0.0248 7 C5 0.3622 2.4596 0.3405 C.3 1 noname 0.0248 8 C6 2.3842 0.9932 -1.0789 C.3 1 noname 0.0679 9 C7 0.5148 2.7098 -1.1694 C.3 1 noname 0.0679 10 C8 -0.0321 -0.8009 3.0648 C.3 1 noname -0.0518 11 C9 -3.1739 -0.0143 -0.3526 C.3 1 noname -0.0518 12 C10 0.1631 -2.3249 3.3048 C.3 1 noname -0.0532 13 C11 -3.8748 -1.1536 -1.1465 C.3 1 noname -0.0532 14 C12 -1.0559 -3.2063 3.7276 C.3 1 noname -0.0533 15 C13 -3.9031 -2.5770 -0.5536 C.3 1 noname -0.0533 16 C14 -2.2020 -3.6452 2.7628 C.3 1 noname -0.0533 17 C15 -3.7244 -2.8176 0.9712 C.3 1 noname -0.0533 18 C16 -2.3220 -3.3840 1.2541 C.3 1 noname -0.0533 19 C17 0.4290 4.2207 -1.3814 C.3 1 noname -0.0374 20 C18 3.5982 1.4019 -0.2281 C.3 1 noname -0.0374 21 H1 -1.4903 1.2776 1.2952 H 1 noname 0.0467 22 H2 -1.3192 -1.0770 -0.6305 H 1 noname 0.0282 23 H3 -1.3677 0.5581 -1.2762 H 1 noname 0.0282 24 H4 -1.9789 -0.8467 2.1783 H 1 noname 0.0282 25 H5 -0.6897 -1.5648 1.2901 H 1 noname 0.0282 26 H6 0.8956 -0.5462 -0.7893 H 1 noname 0.0457 27 H7 2.0071 -0.4761 0.4875 H 1 noname 0.0457 28 H8 -0.6070 2.8305 0.6741 H 1 noname 0.0457 29 H9 1.2085 2.9604 0.8106 H 1 noname 0.0457 30 H10 2.7702 0.3448 -1.8698 H 1 noname 0.0613 31 H11 -0.3301 2.2524 -1.6937 H 1 noname 0.0613 32 H12 -0.5109 -0.3542 3.9362 H 1 noname 0.0267 33 H13 0.9337 -0.3575 2.8223 H 1 noname 0.0267 34 H14 -3.5263 0.9513 -0.7153 H 1 noname 0.0267 35 H15 -3.4361 -0.1673 0.6943 H 1 noname 0.0267 36 H16 0.6496 -2.7700 2.4369 H 1 noname 0.0266 37 H17 0.8457 -2.3721 4.1533 H 1 noname 0.0266 38 H18 -4.8887 -0.8469 -1.4036 H 1 noname 0.0266 39 H19 -3.3953 -1.2151 -2.1234 H 1 noname 0.0266 40 H20 -1.4868 -2.8129 4.6483 H 1 noname 0.0266 41 H21 -0.6208 -4.1628 4.0172 H 1 noname 0.0266 42 H22 -4.7952 -3.0978 -0.9015 H 1 noname 0.0266 43 H23 -3.0205 -3.0472 -0.9872 H 1 noname 0.0266 44 H24 -4.4783 -3.5240 1.3185 H 1 noname 0.0266 45 H25 -3.8983 -1.9015 1.5357 H 1 noname 0.0266 46 H26 -3.1661 -3.4688 3.2398 H 1 noname 0.0266 47 H27 -2.1749 -4.7331 2.8246 H 1 noname 0.0266 48 H28 -2.1922 -4.3205 0.7117 H 1 noname 0.0266 49 H29 -1.5392 -2.6993 0.9276 H 1 noname 0.0266 50 H30 -0.5141 4.5909 -0.9793 H 1 noname 0.0257 51 H31 4.0430 0.5137 0.2206 H 1 noname 0.0257 52 H32 3.2772 2.0845 0.5588 H 1 noname 0.0257 53 H33 0.4812 4.4416 -2.4475 H 1 noname 0.0257 54 H34 4.3350 1.8972 -0.8605 H 1 noname 0.0257 55 H35 1.2586 4.7072 -0.8685 H 1 noname 0.0257 @BOND 1 1 8 1 2 1 9 1 3 2 3 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 5 1 8 3 21 1 9 4 10 1 10 4 24 1 11 4 25 1 12 5 11 1 13 5 22 1 14 5 23 1 15 6 8 1 16 6 26 1 17 6 27 1 18 7 9 1 19 7 28 1 20 7 29 1 21 8 20 1 22 8 30 1 23 9 19 1 24 9 31 1 25 10 12 1 26 10 32 1 27 10 33 1 28 11 13 1 29 11 34 1 30 11 35 1 31 12 14 1 32 12 36 1 33 12 37 1 34 13 15 1 35 13 38 1 36 13 39 1 37 14 16 1 38 14 40 1 39 14 41 1 40 15 17 1 41 15 42 1 42 15 43 1 43 16 18 1 44 16 46 1 45 16 47 1 46 17 18 1 47 17 44 1 48 17 45 1 49 18 48 1 50 18 49 1 51 19 50 1 52 19 53 1 53 19 55 1 54 20 51 1 55 20 52 1 56 20 54 1 @SUBSTRUCTURE 1 noname 1