@MOLECULE 70687147 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5673 -1.9441 2.2171 O.3 1 noname -0.2770 2 O2 -1.3133 -1.9308 3.7954 O.3 1 noname -0.2762 3 O3 -4.4911 4.3105 -4.0877 O.3 1 noname -0.2655 4 O4 -2.1335 7.5262 -1.5140 O.3 1 noname -0.2655 5 O5 -3.5334 6.8583 -3.7727 O.3 1 noname -0.2584 6 N1 -0.5112 2.3020 -0.9384 N.3 1 noname -0.3092 7 C1 -1.8332 1.8409 -0.4055 C.3 1 noname 0.0365 8 C2 -1.6583 0.7849 0.6332 C.2 1 noname -0.0524 9 C3 -2.6310 3.0230 0.1927 C.3 1 noname 0.0189 10 C4 -0.4812 0.7858 1.4593 C.2 1 noname -0.0504 11 C5 0.6447 1.7513 1.2710 C.3 1 noname 0.0152 12 C6 0.4878 2.7363 0.0858 C.3 1 noname -0.0002 13 C7 -2.8667 4.0247 -0.8430 C.2 1 noname -0.0496 14 C8 -2.7189 -0.1658 0.8720 C.2 1 noname -0.0162 15 C9 -0.3459 -0.1402 2.5342 C.2 1 noname -0.0236 16 C10 -2.5788 -1.0631 1.9538 C.2 1 noname 0.0174 17 C11 -1.4107 -1.0544 2.7731 C.2 1 noname 0.0215 18 C12 -2.3809 5.3172 -0.6832 C.2 1 noname -0.0356 19 C13 -3.5769 3.6859 -1.9888 C.2 1 noname -0.0356 20 C14 -3.8013 4.6396 -2.9748 C.2 1 noname 0.0319 21 C15 -2.6053 6.2709 -1.6692 C.2 1 noname 0.0319 22 C16 -3.3155 5.9321 -2.8150 C.2 1 noname 0.0418 23 C17 -3.5913 3.8406 -5.0806 C.3 1 noname 0.0424 24 C18 -0.8264 7.6118 -2.0623 C.3 1 noname 0.0424 25 C19 -4.7515 7.5377 -3.5057 C.3 1 noname 0.0425 26 H1 -2.4471 1.4588 -1.2274 H 1 noname 0.0519 27 H2 -3.5866 2.6613 0.5725 H 1 noname 0.0335 28 H3 -2.0619 3.4701 1.0078 H 1 noname 0.0335 29 H4 0.7996 2.3130 2.1922 H 1 noname 0.0329 30 H5 1.5401 1.1430 1.1433 H 1 noname 0.0329 31 H6 0.2144 3.7209 0.4653 H 1 noname 0.0431 32 H7 1.4556 2.8929 -0.3905 H 1 noname 0.0431 33 H8 -0.6596 3.0569 -1.6111 H 1 noname 0.1228 34 H9 -3.5463 -0.1887 0.2759 H 1 noname 0.0654 35 H10 0.4914 -0.1477 3.1166 H 1 noname 0.0654 36 H11 -1.8598 5.5659 0.1577 H 1 noname 0.0654 37 H12 -3.9334 2.7375 -2.1060 H 1 noname 0.0654 38 H13 -4.2933 -1.8235 1.5700 H 1 noname 0.2183 39 H14 -0.4595 -1.7993 4.2581 H 1 noname 0.2183 40 H15 -4.1482 3.5749 -5.9791 H 1 noname 0.0535 41 H16 -3.0641 2.9627 -4.7070 H 1 noname 0.0535 42 H17 -2.8708 4.6234 -5.3179 H 1 noname 0.0535 43 H18 -0.4454 8.6253 -1.9370 H 1 noname 0.0535 44 H19 -0.8607 7.3651 -3.1235 H 1 noname 0.0535 45 H20 -0.1698 6.9105 -1.5474 H 1 noname 0.0535 46 H21 -4.9274 8.2855 -4.2789 H 1 noname 0.0535 47 H22 -5.5731 6.8214 -3.4993 H 1 noname 0.0535 48 H23 -4.6889 8.0275 -2.5340 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 38 1 3 2 17 1 4 2 39 1 5 3 20 1 6 3 23 1 7 4 21 1 8 4 24 1 9 5 22 1 10 5 25 1 11 6 7 1 12 6 12 1 13 6 33 1 14 7 8 1 15 7 9 1 16 7 26 1 17 8 10 1 18 8 14 2 19 9 13 1 20 9 27 1 21 9 28 1 22 10 11 1 23 10 15 2 24 11 12 1 25 11 29 1 26 11 30 1 27 12 31 1 28 12 32 1 29 13 18 2 30 13 19 1 31 14 16 1 32 14 34 1 33 15 17 1 34 15 35 1 35 16 17 2 36 18 21 1 37 18 36 1 38 19 20 2 39 19 37 1 40 20 22 1 41 21 22 2 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1