@MOLECULE 92030006 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 0.4707 0.8576 1.9077 O.3 1 noname -0.3715 2 C1 0.4475 0.9268 -0.6143 C.3 1 noname -0.0059 3 C2 -0.3833 1.7157 -1.6870 C.3 1 noname -0.0301 4 C3 0.8207 -0.3734 -1.3725 C.3 1 noname -0.0267 5 C4 0.2392 1.3436 -3.0368 C.3 1 noname -0.0291 6 C5 1.0713 0.0697 -2.8261 C.3 1 noname -0.0333 7 C6 -0.2796 0.6606 0.7258 C.3 1 noname 0.0649 8 C7 -1.4563 1.6126 0.9451 C.3 1 noname -0.0119 9 C8 -1.9273 1.4424 -1.6185 C.3 1 noname -0.0492 10 C9 -2.5219 1.5899 -0.1764 C.3 1 noname -0.0475 11 C10 -1.9088 1.1723 2.3143 C.3 1 noname -0.0191 12 C11 -0.5318 0.8843 2.9396 C.3 1 noname 0.0635 13 C12 2.1096 -0.9534 -0.7867 C.3 1 noname -0.0593 14 C13 -0.3706 -1.3328 -1.3391 C.3 1 noname -0.0593 15 C14 1.1526 2.4775 -3.5070 C.3 1 noname -0.0593 16 C15 -0.8927 1.1265 -4.0430 C.3 1 noname -0.0593 17 C16 0.5840 -0.9518 -3.8564 C.3 1 noname -0.0615 18 C17 -0.1923 1.9798 3.9523 C.3 1 noname -0.0361 19 C18 -0.6212 -0.4638 3.6578 C.3 1 noname -0.0361 20 H1 1.3781 1.4737 -0.4250 H 1 noname 0.0338 21 H2 -0.2576 2.7897 -1.5566 H 1 noname 0.0312 22 H3 2.1403 0.2587 -2.9720 H 1 noname 0.0311 23 H4 -0.7275 -0.3331 0.7171 H 1 noname 0.0609 24 H5 -0.9988 2.6014 0.9784 H 1 noname 0.0330 25 H6 -2.4466 2.1196 -2.2966 H 1 noname 0.0270 26 H7 -2.0684 0.4001 -1.9046 H 1 noname 0.0270 27 H8 -3.2282 0.7808 0.0098 H 1 noname 0.0270 28 H9 -3.0636 2.5328 -0.1017 H 1 noname 0.0270 29 H10 -2.4710 0.2424 2.2295 H 1 noname 0.0299 30 H11 -2.5015 1.9123 2.8521 H 1 noname 0.0299 31 H12 -0.1142 -2.2491 -1.8708 H 1 noname 0.0236 32 H13 -1.2293 -0.8628 -1.8185 H 1 noname 0.0236 33 H14 -0.6171 -1.5701 -0.3042 H 1 noname 0.0236 34 H15 2.3719 -1.8673 -1.3196 H 1 noname 0.0236 35 H16 1.9595 -1.1788 0.2692 H 1 noname 0.0236 36 H17 2.9156 -0.2272 -0.8921 H 1 noname 0.0236 37 H18 1.5955 2.2128 -4.4672 H 1 noname 0.0236 38 H19 0.5699 3.3922 -3.6154 H 1 noname 0.0236 39 H20 1.9432 2.6351 -2.7733 H 1 noname 0.0236 40 H21 -0.4712 0.8603 -5.0123 H 1 noname 0.0236 41 H22 -1.5392 0.3211 -3.6944 H 1 noname 0.0236 42 H23 -1.4743 2.0434 -4.1391 H 1 noname 0.0236 43 H24 0.7894 -0.5812 -4.8607 H 1 noname 0.0233 44 H25 -0.4887 -1.1042 -3.7377 H 1 noname 0.0233 45 H26 1.1044 -1.8975 -3.7047 H 1 noname 0.0233 46 H27 -0.9517 2.0000 4.7340 H 1 noname 0.0259 47 H28 -0.1648 2.9454 3.4474 H 1 noname 0.0259 48 H29 0.7815 1.7745 4.3969 H 1 noname 0.0259 49 H30 -1.3869 -0.4130 4.4319 H 1 noname 0.0259 50 H31 -0.8815 -1.2414 2.9397 H 1 noname 0.0259 51 H32 0.3411 -0.6973 4.1133 H 1 noname 0.0259 @BOND 1 1 7 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 7 1 6 2 20 1 7 3 5 1 8 3 9 1 9 3 21 1 10 4 6 1 11 4 13 1 12 4 14 1 13 5 6 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 22 1 18 7 8 1 19 7 23 1 20 8 10 1 21 8 11 1 22 8 24 1 23 9 10 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 12 1 29 11 29 1 30 11 30 1 31 12 18 1 32 12 19 1 33 13 34 1 34 13 35 1 35 13 36 1 36 14 31 1 37 14 32 1 38 14 33 1 39 15 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 18 48 1 51 19 49 1 52 19 50 1 53 19 51 1 @SUBSTRUCTURE 1 noname 1