@MOLECULE 119025637 33 34 1 SMALL USER_CHARGES @ATOM 1 S1 -3.6474 0.4830 0.8823 S.2 1 noname -0.0831 2 O1 -4.8535 -1.8589 1.7577 O.3 1 noname -0.1836 3 N1 -2.6469 -1.9749 0.9543 N.3 1 noname -0.0897 4 C1 -0.0919 -1.7385 -0.0432 C.3 1 noname -0.0148 5 C2 -1.4790 -1.3378 0.4023 C.3 1 noname 0.0067 6 C3 0.4212 -0.4044 -0.4769 C.2 1 noname -0.0544 7 C4 1.0889 0.4560 0.4338 C.2 1 noname -0.0569 8 C5 0.2500 0.0487 -1.8114 C.2 1 noname -0.0569 9 C6 1.7775 1.5872 -0.0281 C.2 1 noname -0.0605 10 C7 0.9383 1.1798 -2.2743 C.2 1 noname -0.0605 11 C8 1.7333 1.9280 -1.3902 C.2 1 noname -0.0616 12 C9 -3.7518 -1.2074 1.2279 C.2 1 noname 0.0058 13 C10 -6.1209 -1.3713 2.1428 C.2 1 noname 0.0050 14 C11 -7.0958 -2.2838 2.6726 C.2 1 noname -0.0212 15 C12 -6.5390 -0.0019 2.0506 C.2 1 noname -0.0212 16 C13 -8.3848 -1.8649 3.0782 C.2 1 noname -0.0498 17 C14 -7.8234 0.4352 2.4512 C.2 1 noname -0.0498 18 C15 -8.7412 -0.5031 2.9644 C.2 1 noname -0.0659 19 H1 -0.1645 -2.3984 -0.9077 H 1 noname 0.0329 20 H2 0.4250 -2.1720 0.8129 H 1 noname 0.0329 21 H3 -1.7720 -0.4184 -0.1046 H 1 noname 0.0436 22 H4 -1.1691 -0.8410 1.3217 H 1 noname 0.0436 23 H5 1.0724 0.2727 1.4410 H 1 noname 0.0625 24 H6 -0.3833 -0.4339 -2.4551 H 1 noname 0.0625 25 H7 -2.9036 -2.7224 0.3919 H 1 noname 0.1309 26 H8 2.3342 2.1430 0.6161 H 1 noname 0.0622 27 H9 0.8876 1.4408 -3.2557 H 1 noname 0.0622 28 H10 2.3061 2.6924 -1.7429 H 1 noname 0.0622 29 H11 -6.9498 -3.2765 2.7981 H 1 noname 0.0650 30 H12 -5.9294 0.6946 1.6965 H 1 noname 0.0650 31 H13 -9.0517 -2.5412 3.4501 H 1 noname 0.0623 32 H14 -8.0822 1.4185 2.3696 H 1 noname 0.0623 33 H15 -9.6694 -0.1965 3.2556 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 12 1 3 2 13 1 4 3 5 1 5 3 12 1 6 3 25 1 7 4 5 1 8 4 6 1 9 4 19 1 10 4 20 1 11 5 21 1 12 5 22 1 13 6 7 2 14 6 8 1 15 7 9 1 16 7 23 1 17 8 10 2 18 8 24 1 19 9 11 2 20 9 26 1 21 10 11 1 22 10 27 1 23 11 28 1 24 13 14 2 25 13 15 1 26 14 16 1 27 14 29 1 28 15 17 2 29 15 30 1 30 16 18 2 31 16 31 1 32 17 18 1 33 17 32 1 34 18 33 1 @SUBSTRUCTURE 1 noname 1