@MOLECULE 76955893 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4681 7.1581 -0.0369 O.3 1 noname -0.2828 2 O2 2.1361 2.2647 -1.7128 O.3 1 noname -0.2058 3 O3 3.0634 2.8781 0.2459 O.2 1 noname -0.2585 4 C1 1.0747 7.4953 1.0773 C.3 1 noname 0.0224 5 C2 -2.2691 4.8705 -1.4320 C.3 1 noname 0.0224 6 C3 0.7017 6.2816 0.3566 C.2 1 noname -0.0114 7 C4 -0.9291 5.0015 -0.8672 C.2 1 noname -0.0114 8 C5 -0.5740 6.1570 -0.1811 C.2 1 noname 0.0121 9 C6 1.6223 5.2508 0.2082 C.2 1 noname -0.0081 10 C7 -0.0086 3.9707 -1.0157 C.2 1 noname -0.0081 11 C8 1.2672 4.0953 -0.4780 C.2 1 noname -0.0193 12 C9 0.7431 7.3293 2.5617 C.3 1 noname -0.0586 13 C10 2.5755 7.7441 0.9148 C.3 1 noname -0.0586 14 C11 -3.1990 4.2348 -0.3967 C.3 1 noname -0.0586 15 C12 -2.2128 3.9853 -2.6787 C.3 1 noname -0.0586 16 C13 2.1877 3.0645 -0.6264 C.2 1 noname 0.0849 17 C14 3.3257 1.6776 -2.2194 C.3 1 noname 0.0620 18 C15 2.9916 0.8242 -3.4445 C.3 1 noname -0.0383 19 C16 4.3086 2.7801 -2.6185 C.3 1 noname -0.0383 20 H1 0.5202 8.3425 0.6737 H 1 noname 0.0347 21 H2 -2.6470 5.8563 -1.7031 H 1 noname 0.0347 22 H3 2.5584 5.3423 0.6028 H 1 noname 0.0635 23 H4 -0.2691 3.1227 -1.5192 H 1 noname 0.0635 24 H5 1.0216 8.2354 3.0998 H 1 noname 0.0236 25 H6 2.8540 8.6502 1.4528 H 1 noname 0.0236 26 H7 3.1301 6.8969 1.3184 H 1 noname 0.0236 27 H8 2.8118 7.8624 -0.1427 H 1 noname 0.0236 28 H9 -0.3261 7.1520 2.6775 H 1 noname 0.0236 29 H10 1.2976 6.4821 2.9653 H 1 noname 0.0236 30 H11 -3.2132 3.8876 -3.1004 H 1 noname 0.0236 31 H12 -1.8348 2.9996 -2.4076 H 1 noname 0.0236 32 H13 -1.5503 4.4383 -3.4163 H 1 noname 0.0236 33 H14 -4.1994 4.1370 -0.8184 H 1 noname 0.0236 34 H15 -3.2391 4.8654 0.4914 H 1 noname 0.0236 35 H16 -2.8211 3.2490 -0.1256 H 1 noname 0.0236 36 H17 -1.2904 7.6369 0.7995 H 1 noname 0.2182 37 H18 3.7766 1.0495 -1.4511 H 1 noname 0.0603 38 H19 5.2217 2.3295 -3.0074 H 1 noname 0.0257 39 H20 3.8576 3.4082 -3.3868 H 1 noname 0.0257 40 H21 4.5466 3.3881 -1.7457 H 1 noname 0.0257 41 H22 3.9047 0.3736 -3.8334 H 1 noname 0.0257 42 H23 2.2913 0.0387 -3.1601 H 1 noname 0.0257 43 H24 2.5406 1.4523 -4.2128 H 1 noname 0.0257 @BOND 1 1 8 1 2 1 36 1 3 2 16 1 4 2 17 1 5 3 16 2 6 4 6 1 7 4 12 1 8 4 13 1 9 4 20 1 10 5 7 1 11 5 14 1 12 5 15 1 13 5 21 1 14 6 8 2 15 6 9 1 16 7 8 1 17 7 10 2 18 9 11 2 19 9 22 1 20 10 11 1 21 10 23 1 22 11 16 1 23 12 24 1 24 12 28 1 25 12 29 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 33 1 30 14 34 1 31 14 35 1 32 15 30 1 33 15 31 1 34 15 32 1 35 17 18 1 36 17 19 1 37 17 37 1 38 18 41 1 39 18 42 1 40 18 43 1 41 19 38 1 42 19 39 1 43 19 40 1 @SUBSTRUCTURE 1 noname 1