@MOLECULE 59861936 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 4.8249 -1.0349 -0.8043 O.3 1 noname -0.2099 2 O2 -0.2928 3.1044 0.4180 O.3 1 noname -0.2099 3 O3 6.9666 -1.7105 -0.9763 O.2 1 noname -0.2617 4 O4 0.7071 4.8199 1.4809 O.2 1 noname -0.2617 5 C1 0.1481 0.5643 -0.8491 C.3 1 noname -0.0300 6 C2 -0.4345 -0.7942 -1.2354 C.3 1 noname -0.0350 7 C3 1.3067 0.0424 0.0587 C.3 1 noname -0.0326 8 C4 0.6929 -1.8148 -0.9419 C.3 1 noname -0.0376 9 C5 0.9260 -1.3754 0.5083 C.3 1 noname -0.0466 10 C6 2.5312 -0.2984 -0.8513 C.3 1 noname -0.0138 11 C7 -1.2457 1.1280 -0.5778 C.3 1 noname -0.0138 12 C8 2.0211 -1.5251 -1.6729 C.3 1 noname -0.0448 13 C9 -1.2594 -0.4766 -2.4802 C.3 1 noname -0.0495 14 C10 -2.0940 0.6301 -1.7904 C.3 1 noname -0.0476 15 C11 3.7126 -0.7253 0.0223 C.3 1 noname 0.0598 16 C12 -1.1885 2.6569 -0.5889 C.3 1 noname 0.0598 17 C13 5.9874 -1.4379 -0.2487 C.2 1 noname 0.0910 18 C14 -0.0814 4.4260 0.5945 C.2 1 noname 0.0910 19 C15 6.0931 -1.5474 1.1028 C.2 1 noname 0.0431 20 C16 -0.7263 5.3288 -0.1919 C.2 1 noname 0.0431 21 C17 7.2384 -1.9445 1.6502 C.2 1 noname -0.0408 22 C18 -0.5181 6.6308 -0.0180 C.2 1 noname -0.0408 23 H1 0.5736 1.2067 -1.6274 H 1 noname 0.0312 24 H2 -1.1614 -0.9902 -0.4471 H 1 noname 0.0308 25 H3 1.5749 0.7290 0.8617 H 1 noname 0.0309 26 H4 0.3641 -2.8420 -1.0995 H 1 noname 0.0306 27 H5 -0.0270 -1.3455 1.0365 H 1 noname 0.0272 28 H6 1.7088 -1.9030 1.0532 H 1 noname 0.0272 29 H7 2.8518 0.5361 -1.4748 H 1 noname 0.0329 30 H8 -1.6393 0.6964 0.3424 H 1 noname 0.0329 31 H9 1.8123 -1.2151 -2.6968 H 1 noname 0.0273 32 H10 2.7474 -2.3363 -1.6214 H 1 noname 0.0273 33 H11 -1.9034 -1.3240 -2.7153 H 1 noname 0.0270 34 H12 -0.6210 -0.1524 -3.3020 H 1 noname 0.0270 35 H13 -3.0310 0.2065 -1.4288 H 1 noname 0.0270 36 H14 -2.2861 1.4221 -2.5143 H 1 noname 0.0270 37 H15 3.4357 -1.6050 0.6033 H 1 noname 0.0576 38 H16 3.9773 0.0879 0.6981 H 1 noname 0.0576 39 H17 -2.1830 3.0591 -0.3954 H 1 noname 0.0576 40 H18 -0.8410 3.0005 -1.5632 H 1 noname 0.0576 41 H19 5.3176 -1.3316 1.6791 H 1 noname 0.0680 42 H20 -1.3508 5.0169 -0.8939 H 1 noname 0.0680 43 H21 8.0139 -2.1603 1.0739 H 1 noname 0.0540 44 H22 7.3153 -2.0242 2.6340 H 1 noname 0.0540 45 H23 -0.9876 7.2881 -0.5905 H 1 noname 0.0540 46 H24 0.1064 6.9428 0.6840 H 1 noname 0.0540 @BOND 1 1 15 1 2 1 17 1 3 2 16 1 4 2 18 1 5 3 17 2 6 4 18 2 7 5 6 1 8 5 7 1 9 5 11 1 10 5 23 1 11 6 8 1 12 6 13 1 13 6 24 1 14 7 9 1 15 7 10 1 16 7 25 1 17 8 9 1 18 8 12 1 19 8 26 1 20 9 27 1 21 9 28 1 22 10 12 1 23 10 15 1 24 10 29 1 25 11 14 1 26 11 16 1 27 11 30 1 28 12 31 1 29 12 32 1 30 13 14 1 31 13 33 1 32 13 34 1 33 14 35 1 34 14 36 1 35 15 37 1 36 15 38 1 37 16 39 1 38 16 40 1 39 17 19 1 40 18 20 1 41 19 21 2 42 19 41 1 43 20 22 2 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 @SUBSTRUCTURE 1 noname 1