@MOLECULE 86278118 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 0.4260 -0.9777 1.6601 O.3 1 noname -0.2657 2 O2 2.5853 -1.4188 -1.7182 O.2 1 noname -0.2748 3 N1 1.4018 -0.6253 5.2178 N.3 1 noname -0.3015 4 N2 3.0283 -1.2667 0.5692 N.3 1 noname -0.1382 5 C1 0.9727 -1.3124 4.0008 C.3 1 noname 0.0223 6 C2 1.5198 -1.5925 6.3077 C.3 1 noname -0.0046 7 C3 2.6983 0.0099 4.9874 C.3 1 noname -0.0046 8 C4 0.8492 -0.3002 2.8601 C.3 1 noname 0.0661 9 C5 3.1474 0.7290 6.2610 C.3 1 noname -0.0524 10 C6 0.1630 -2.2573 6.5488 C.3 1 noname -0.0524 11 C7 0.2772 -0.1670 0.5529 C.2 1 noname 0.0427 12 C8 1.2013 -0.1429 -0.5259 C.2 1 noname 0.0155 13 C9 -0.9042 0.5955 0.4333 C.2 1 noname -0.0166 14 C10 0.9631 0.6951 -1.6470 C.2 1 noname -0.0054 15 C11 2.3294 -0.9719 -0.5740 C.2 1 noname 0.0949 16 C12 -1.1416 1.4049 -0.6928 C.2 1 noname -0.0314 17 C13 -0.2056 1.4552 -1.7372 C.2 1 noname -0.0579 18 C14 4.1350 -2.0757 0.7136 C.2 1 noname -0.0222 19 C15 4.6167 -2.3436 2.0184 C.2 1 noname -0.0362 20 C16 4.8399 -2.6477 -0.3806 C.2 1 noname -0.0362 21 C17 5.7693 -3.1300 2.2160 C.2 1 noname -0.0544 22 C18 5.9835 -3.4338 -0.1979 C.2 1 noname -0.0544 23 C19 6.4525 -3.6684 1.1055 C.2 1 noname -0.0620 24 H1 0.0061 -1.7860 4.1725 H 1 noname 0.0454 25 H2 1.7073 -2.0722 3.7343 H 1 noname 0.0454 26 H3 1.8398 -1.0802 7.2151 H 1 noname 0.0427 27 H4 2.2545 -2.3524 6.0412 H 1 noname 0.0427 28 H5 2.6103 0.7311 4.1748 H 1 noname 0.0427 29 H6 3.4329 -0.7499 4.7209 H 1 noname 0.0427 30 H7 0.1145 0.4597 3.1266 H 1 noname 0.0585 31 H8 1.8158 0.1734 2.6884 H 1 noname 0.0585 32 H9 4.1140 1.2026 6.0893 H 1 noname 0.0243 33 H10 2.4127 1.4889 6.5275 H 1 noname 0.0243 34 H11 0.2510 -2.9784 7.3614 H 1 noname 0.0243 35 H12 -0.5716 -1.4974 6.8153 H 1 noname 0.0243 36 H13 -0.1569 -2.7696 5.6414 H 1 noname 0.0243 37 H14 3.2354 0.0079 7.0736 H 1 noname 0.0243 38 H15 -1.6150 0.5527 1.1667 H 1 noname 0.0650 39 H16 1.6291 0.7574 -2.4235 H 1 noname 0.0631 40 H17 -2.0033 1.9503 -0.7695 H 1 noname 0.0623 41 H18 -0.3725 2.0299 -2.5673 H 1 noname 0.0622 42 H19 2.6957 -0.8499 1.3751 H 1 noname 0.1374 43 H20 4.1238 -1.9629 2.8249 H 1 noname 0.0639 44 H21 4.5668 -2.5134 -1.3496 H 1 noname 0.0639 45 H22 6.1126 -3.2960 3.1645 H 1 noname 0.0623 46 H23 6.4678 -3.8061 -1.0191 H 1 noname 0.0623 47 H24 7.2984 -4.2209 1.2385 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 11 1 3 2 15 2 4 3 5 1 5 3 6 1 6 3 7 1 7 4 15 1 8 4 18 1 9 4 42 1 10 5 8 1 11 5 24 1 12 5 25 1 13 6 10 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 30 1 20 8 31 1 21 9 32 1 22 9 33 1 23 9 37 1 24 10 34 1 25 10 35 1 26 10 36 1 27 11 12 1 28 11 13 2 29 12 14 2 30 12 15 1 31 13 16 1 32 13 38 1 33 14 17 1 34 14 39 1 35 16 17 2 36 16 40 1 37 17 41 1 38 18 19 2 39 18 20 1 40 19 21 1 41 19 43 1 42 20 22 2 43 20 44 1 44 21 23 2 45 21 45 1 46 22 23 1 47 22 46 1 48 23 47 1 @SUBSTRUCTURE 1 noname 1