@MOLECULE 92135639 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.8949 -1.1581 -2.7280 O.3 1 noname -0.2065 2 O2 -1.2235 1.6737 -2.4216 O.3 1 noname -0.2169 3 O3 0.9776 1.5426 -2.5085 O.2 1 noname -0.2534 4 O4 3.0656 -2.9626 -2.1589 O.2 1 noname -0.2606 5 N1 0.6124 0.5584 0.9959 N.3 1 noname -0.2994 6 C1 -0.5207 0.0027 0.2321 C.3 1 noname 0.0244 7 C2 1.5218 -0.5881 1.1454 C.3 1 noname 0.0122 8 C3 -0.0772 -0.2187 -1.2790 C.3 1 noname 0.0872 9 C4 -0.8018 -1.2782 1.0540 C.3 1 noname -0.0351 10 C5 0.5624 -1.6807 1.6466 C.3 1 noname -0.0359 11 C6 2.2251 -0.8567 -0.2340 C.3 1 noname -0.0095 12 C7 1.2323 -1.0942 -1.4205 C.3 1 noname 0.0828 13 C8 0.1479 0.9872 2.3141 C.3 1 noname -0.0127 14 C9 -0.0767 1.0408 -2.0684 C.2 1 noname 0.1385 15 C10 2.8096 -2.1591 -3.0782 C.2 1 noname 0.0963 16 C11 3.5035 -2.3210 -4.2777 C.2 1 noname 0.0600 17 C12 4.2278 -3.3894 -4.7197 C.2 1 noname -0.0100 18 C13 4.5468 -4.6787 -4.2846 C.2 1 noname -0.0445 19 C14 5.4606 -5.4288 -5.0990 C.2 1 noname -0.0495 20 C15 4.0150 -5.3086 -3.1036 C.2 1 noname -0.0495 21 C16 5.8557 -6.7610 -4.7450 C.2 1 noname -0.0587 22 C17 4.3732 -6.6242 -2.7067 C.2 1 noname -0.0587 23 C18 5.2928 -7.3172 -3.5500 C.2 1 noname -0.0606 24 H1 -1.4018 0.6470 0.3018 H 1 noname 0.0476 25 H2 2.2444 -0.3791 1.9388 H 1 noname 0.0468 26 H3 -0.8812 -0.7765 -1.7490 H 1 noname 0.0452 27 H4 -1.4950 -1.0463 1.8626 H 1 noname 0.0283 28 H5 -1.2150 -2.0391 0.3919 H 1 noname 0.0283 29 H6 0.5100 -1.6470 2.7348 H 1 noname 0.0283 30 H7 0.9116 -2.6519 1.2961 H 1 noname 0.0283 31 H8 2.8919 -1.7139 -0.1411 H 1 noname 0.0309 32 H9 2.8276 0.0266 -0.4456 H 1 noname 0.0309 33 H10 0.9074 -2.1176 -1.2891 H 1 noname 0.0619 34 H11 0.9851 1.3979 2.8785 H 1 noname 0.0394 35 H12 -0.6212 1.7508 2.1978 H 1 noname 0.0394 36 H13 -0.2665 0.1327 2.8490 H 1 noname 0.0394 37 H14 -1.2199 2.6402 -2.5836 H 1 noname 0.2213 38 H15 3.4648 -1.5497 -4.8972 H 1 noname 0.0686 39 H16 4.6454 -3.1971 -5.5965 H 1 noname 0.0631 40 H17 5.8366 -5.0052 -5.9473 H 1 noname 0.0628 41 H18 3.3532 -4.7878 -2.5281 H 1 noname 0.0628 42 H19 6.5105 -7.2910 -5.3201 H 1 noname 0.0622 43 H20 3.9929 -7.0518 -1.8624 H 1 noname 0.0622 44 H21 5.5655 -8.2642 -3.2868 H 1 noname 0.0622 @BOND 1 12 1 1 2 1 15 1 3 2 14 1 4 2 37 1 5 3 14 2 6 4 15 2 7 5 6 1 8 5 7 1 9 5 13 1 10 6 8 1 11 6 9 1 12 6 24 1 13 7 10 1 14 7 11 1 15 7 25 1 16 8 12 1 17 8 14 1 18 8 26 1 19 9 10 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 11 12 1 25 11 31 1 26 11 32 1 27 12 33 1 28 13 34 1 29 13 35 1 30 13 36 1 31 15 16 1 32 16 17 2 33 16 38 1 34 17 18 1 35 17 39 1 36 18 19 2 37 18 20 1 38 19 21 1 39 19 40 1 40 20 22 2 41 20 41 1 42 21 23 2 43 21 42 1 44 22 23 1 45 22 43 1 46 23 44 1 @SUBSTRUCTURE 1 noname 1