@MOLECULE 76969148 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 5.8791 -1.8799 0.8628 O.3 1 noname -0.1864 2 O2 11.0818 0.0175 -0.0751 O.3 1 noname -0.3786 3 O3 4.1747 -3.5486 1.2142 O.2 1 noname -0.2382 4 O4 0.2883 -0.1774 -0.6800 O.3 1 noname -0.3242 5 O5 -1.3770 1.0585 -2.2168 O.3 1 noname -0.2167 6 O6 -2.5979 -0.0835 -1.1468 O.2 1 noname -0.2450 7 N1 8.2525 -0.4139 0.4542 N.3 1 noname -0.2960 8 N2 4.1354 -1.7821 -0.4431 N.3 1 noname 0.0982 9 N3 3.0163 -1.2067 -0.5252 N.2 1 noname -0.2406 10 N4 -1.8311 0.7899 -1.0671 N.2 1 noname -0.1664 11 C1 7.1093 -0.2933 -0.4411 C.3 1 noname 0.0269 12 C2 6.3048 -1.6053 -0.4772 C.3 1 noname 0.0966 13 C3 8.8251 0.9274 0.7597 C.3 1 noname 0.0220 14 C4 9.1695 -1.5457 0.0688 C.3 1 noname 0.0220 15 C5 5.1052 -1.5123 -1.4104 C.3 1 noname 0.0590 16 C6 10.3904 0.9044 0.8604 C.3 1 noname 0.0595 17 C7 10.3749 -1.0399 -0.7618 C.3 1 noname 0.0595 18 C8 4.6594 -2.5533 0.6338 C.2 1 noname 0.0996 19 C9 2.2594 -0.9606 0.4843 C.2 1 noname 0.0617 20 C10 1.0428 -0.3727 0.4232 C.2 1 noname 0.0605 21 C11 0.4001 0.1108 1.5473 C.2 1 noname 0.0313 22 C12 -0.8066 0.6319 1.0928 C.2 1 noname 0.0512 23 C13 -0.8494 0.4367 -0.2833 C.2 1 noname 0.1176 24 H1 6.4658 0.5182 -0.1015 H 1 noname 0.0458 25 H2 7.4590 -0.0625 -1.4474 H 1 noname 0.0458 26 H3 6.8836 -2.4521 -0.8539 H 1 noname 0.0638 27 H4 8.6133 -2.2830 -0.5100 H 1 noname 0.0454 28 H5 9.5992 -1.9397 0.9897 H 1 noname 0.0454 29 H6 8.4062 1.2967 1.6957 H 1 noname 0.0454 30 H7 8.5431 1.5833 -0.0640 H 1 noname 0.0454 31 H8 4.9949 -0.4855 -1.7591 H 1 noname 0.0485 32 H9 5.1672 -2.3049 -2.1561 H 1 noname 0.0485 33 H10 10.0236 -0.6750 -1.7270 H 1 noname 0.0579 34 H11 11.0522 -1.8619 -0.9940 H 1 noname 0.0579 35 H12 10.6853 0.6576 1.8803 H 1 noname 0.0579 36 H13 10.7662 1.9187 0.7261 H 1 noname 0.0579 37 H14 2.5939 -1.2225 1.3785 H 1 noname 0.0881 38 H15 0.7397 0.0899 2.5089 H 1 noname 0.0652 39 H16 -1.5267 1.0751 1.6631 H 1 noname 0.0680 40 H17 -2.1143 1.3238 -2.8055 H 1 noname 0.2598 41 H18 -2.2547 1.5454 -0.7150 H 1 noname 0.2799 @BOND 1 1 12 1 2 1 18 1 3 2 16 1 4 2 17 1 5 3 18 2 6 4 20 1 7 4 23 1 8 5 10 1 9 5 40 1 10 6 10 2 11 7 11 1 12 7 13 1 13 7 14 1 14 8 9 1 15 8 15 1 16 8 18 1 17 9 19 2 18 10 23 1 19 10 41 1 20 12 11 1 21 11 24 1 22 11 25 1 23 12 15 1 24 12 26 1 25 13 16 1 26 13 29 1 27 13 30 1 28 14 17 1 29 14 27 1 30 14 28 1 31 15 31 1 32 15 32 1 33 16 35 1 34 16 36 1 35 17 33 1 36 17 34 1 37 19 20 1 38 19 37 1 39 20 21 2 40 21 22 1 41 21 38 1 42 22 23 2 43 22 39 1 @SUBSTRUCTURE 1 noname 1