@MOLECULE DB01406 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.9679 0.5101 0.3923 O.3 1 noname -0.3301 2 N1 2.1010 1.6957 -0.1546 N.2 1 noname -0.1551 3 C1 0.6713 0.1658 0.3273 C.2 1 noname 0.0833 4 C2 0.9184 2.1816 -0.5826 C.2 1 noname 0.0680 5 C3 -0.0196 1.2165 -0.2735 C.2 1 noname 0.0505 6 C4 0.0506 -0.9916 0.7182 C.2 1 noname 0.0110 7 C5 -1.4735 1.1649 -0.5299 C.3 1 noname 0.0379 8 C6 -1.2173 -1.2401 0.3170 C.2 1 noname -0.0397 9 C7 -1.9909 -0.3194 -0.5978 C.3 1 noname -0.0039 10 C8 -1.7154 -2.4807 0.8988 C.3 1 noname -0.0307 11 C9 -3.5133 -0.3302 -0.2026 C.3 1 noname -0.0287 12 C10 -1.7832 -0.7713 -2.0700 C.3 1 noname -0.0553 13 C11 -3.1286 -2.8958 0.4309 C.3 1 noname -0.0461 14 C12 -4.1374 -1.7253 0.1855 C.3 1 noname -0.0339 15 C13 -4.6236 0.4509 -1.0196 C.3 1 noname -0.0486 16 C14 -5.0642 -1.2954 1.3393 C.3 1 noname -0.0290 17 C15 -5.9524 0.6751 -0.2030 C.3 1 noname -0.0435 18 C16 -6.2446 -0.4418 0.8467 C.3 1 noname 0.0108 19 C17 -5.9190 -2.2592 2.1400 C.3 1 noname -0.0458 20 C18 -6.6291 0.0457 2.2366 C.3 1 noname 0.1305 21 C19 -7.2621 -1.4437 0.2974 C.3 1 noname -0.0556 22 C20 -6.6978 -1.2722 3.0353 C.3 1 noname -0.0118 23 O2 -7.9184 0.6389 2.1904 O.3 1 noname -0.3769 24 C21 -5.6772 0.9019 2.7012 C.1 1 noname -0.0869 25 C22 -4.8427 1.6525 3.1084 C.1 1 noname -0.1011 26 H1 0.7565 3.1427 -1.0707 H 1 noname 0.0867 27 H2 0.5661 -1.7157 1.3492 H 1 noname 0.0650 28 H3 -1.9343 1.6331 0.3399 H 1 noname 0.0326 29 H4 -1.6054 1.6035 -1.5189 H 1 noname 0.0326 30 H5 -1.0279 -3.2458 0.5381 H 1 noname 0.0313 31 H6 -1.7867 -2.2715 1.9661 H 1 noname 0.0313 32 H7 -3.2919 0.3000 0.6588 H 1 noname 0.0314 33 H8 -1.7764 -1.8603 -2.1182 H 1 noname 0.0239 34 H9 -2.5950 -0.3854 -2.6866 H 1 noname 0.0239 35 H10 -0.8325 -0.3854 -2.4378 H 1 noname 0.0239 36 H11 -2.9804 -3.3648 -0.5418 H 1 noname 0.0273 37 H12 -3.5439 -3.4733 1.2568 H 1 noname 0.0273 38 H13 -4.6886 -2.2362 -0.6040 H 1 noname 0.0309 39 H14 -4.2174 1.4450 -1.2067 H 1 noname 0.0270 40 H15 -4.8928 -0.1941 -1.8560 H 1 noname 0.0270 41 H16 -4.2562 -0.9017 1.9559 H 1 noname 0.0312 42 H17 -5.8009 1.5877 0.3734 H 1 noname 0.0274 43 H18 -6.7643 0.6167 -0.9279 H 1 noname 0.0274 44 H19 -6.6184 -2.7451 1.4596 H 1 noname 0.0271 45 H20 -5.2620 -2.8613 2.7677 H 1 noname 0.0271 46 H21 -7.7666 -1.9406 1.1261 H 1 noname 0.0237 47 H22 -7.9967 -0.9181 -0.3126 H 1 noname 0.0237 48 H23 -6.7478 -2.1863 -0.3126 H 1 noname 0.0237 49 H24 -7.7386 -1.5940 3.0704 H 1 noname 0.0306 50 H25 -6.1373 -1.1380 3.9605 H 1 noname 0.0306 51 H26 -8.2357 0.7849 3.0846 H 1 noname 0.2121 52 H27 -4.8494 1.6465 4.1984 H 1 noname 0.1238 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 5 1 7 5 7 1 8 6 8 2 9 7 9 1 10 8 10 1 11 8 9 1 12 9 11 1 13 9 12 1 14 10 13 1 15 11 14 1 16 11 15 1 17 14 13 1 18 14 16 1 19 15 17 1 20 16 18 1 21 16 19 1 22 17 18 1 23 18 20 1 24 18 21 1 25 19 22 1 26 20 23 1 27 20 24 1 28 20 22 1 29 24 25 3 30 4 26 1 31 6 27 1 32 7 28 1 33 7 29 1 34 10 30 1 35 10 31 1 36 11 32 1 37 12 33 1 38 12 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 25 52 1 @SUBSTRUCTURE 1 noname 1