@MOLECULE 119026028 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5868 -1.2349 0.5758 O.3 1 noname -0.2054 2 O2 -3.2347 -5.6204 -0.5458 O.3 1 noname -0.2075 3 O3 -1.3567 -1.4195 -1.6570 O.2 1 noname -0.2582 4 O4 -5.3468 -6.3626 -0.2995 O.2 1 noname -0.2584 5 C1 -2.7325 -2.0736 0.5589 C.3 1 noname 0.0670 6 C2 -2.3527 -3.4444 -0.0046 C.3 1 noname -0.0021 7 C3 -3.5872 -4.3482 -0.0228 C.3 1 noname 0.0592 8 C4 -3.2656 -2.2377 1.9836 C.3 1 noname -0.0379 9 C5 -0.9437 -0.9474 -0.5758 C.2 1 noname 0.0878 10 C6 0.1778 -0.1263 -0.5592 C.2 1 noname -0.0033 11 C7 -4.1703 -6.5873 -0.6569 C.2 1 noname 0.0871 12 C8 -3.8253 -7.8327 -1.1688 C.2 1 noname -0.0033 13 C9 0.4745 0.6673 -1.6611 C.2 1 noname -0.0060 14 C10 1.0027 -0.0990 0.5592 C.2 1 noname -0.0060 15 C11 -4.7886 -8.8282 -1.2832 C.2 1 noname -0.0061 16 C12 -2.5170 -8.0826 -1.5663 C.2 1 noname -0.0061 17 C13 1.5960 1.4883 -1.6446 C.2 1 noname -0.0428 18 C14 2.1242 0.7220 0.5758 C.2 1 noname -0.0428 19 C15 2.4208 1.5157 -0.5261 C.2 1 noname -0.0355 20 C16 -4.4435 -10.0736 -1.7951 C.2 1 noname -0.0428 21 C17 -2.1719 -9.3280 -2.0782 C.2 1 noname -0.0428 22 C18 -3.1352 -10.3235 -2.1926 C.2 1 noname -0.0356 23 H1 -3.5028 -1.6239 -0.0677 H 1 noname 0.0607 24 H2 -1.9730 -3.3276 -1.0196 H 1 noname 0.0317 25 H3 -1.5825 -3.8941 0.6220 H 1 noname 0.0317 26 H4 -4.3574 -3.8985 -0.6494 H 1 noname 0.0574 27 H5 -3.9669 -4.4650 0.9922 H 1 noname 0.0574 28 H6 -4.1450 -2.8815 1.9706 H 1 noname 0.0257 29 H7 -3.5361 -1.2611 2.3850 H 1 noname 0.0257 30 H8 -2.4953 -2.6874 2.6102 H 1 noname 0.0257 31 H9 -0.1308 0.6473 -2.4819 H 1 noname 0.0631 32 H10 0.7850 -0.6814 1.3678 H 1 noname 0.0631 33 H11 -5.7486 -8.6449 -0.9916 H 1 noname 0.0631 34 H12 -1.8101 -7.3520 -1.4823 H 1 noname 0.0631 35 H13 1.8137 2.0708 -2.4532 H 1 noname 0.0622 36 H14 2.7294 0.7421 1.3966 H 1 noname 0.0622 37 H15 3.2438 2.1182 -0.5139 H 1 noname 0.0622 38 H16 -5.1504 -10.8042 -1.8791 H 1 noname 0.0622 39 H17 -1.2119 -9.5113 -2.3698 H 1 noname 0.0622 40 H18 -2.8820 -11.2374 -2.5683 H 1 noname 0.0622 @BOND 1 5 1 1 2 1 9 1 3 2 7 1 4 2 11 1 5 3 9 2 6 4 11 2 7 5 6 1 8 5 8 1 9 5 23 1 10 6 7 1 11 6 24 1 12 6 25 1 13 7 26 1 14 7 27 1 15 8 28 1 16 8 29 1 17 8 30 1 18 9 10 1 19 10 13 2 20 10 14 1 21 11 12 1 22 12 15 2 23 12 16 1 24 13 17 1 25 13 31 1 26 14 18 2 27 14 32 1 28 15 20 1 29 15 33 1 30 16 21 2 31 16 34 1 32 17 19 2 33 17 35 1 34 18 19 1 35 18 36 1 36 19 37 1 37 20 22 2 38 20 38 1 39 21 22 1 40 21 39 1 41 22 40 1 @SUBSTRUCTURE 1 noname 1