@MOLECULE DB02116 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2675 -1.1733 -3.0048 O.3 1 noname -0.3949 2 C1 -2.4385 -2.2639 -2.6311 C.3 1 noname 0.0562 3 C2 -1.5412 -1.8461 -1.4644 C.3 1 noname 0.0262 4 N1 -0.7180 -2.9291 -1.0933 N.3 1 noname -0.0682 5 C3 0.0678 -2.5632 -0.0715 C.2 1 noname 0.0800 6 N2 1.3125 -2.0030 -0.3024 N.2 1 noname -0.2734 7 N3 -0.3442 -2.7359 1.2263 N.2 1 noname -0.2617 8 C4 2.1748 -1.6070 0.6881 C.2 1 noname 0.0681 9 C5 0.4679 -2.3212 2.2446 C.2 1 noname 0.1210 10 N4 3.3840 -1.1035 0.4052 N.3 1 noname -0.0894 11 C6 1.7279 -1.7549 2.0225 C.2 1 noname -0.0261 12 N5 0.2430 -2.2821 3.5755 N.3 1 noname 0.0180 13 C7 3.2372 0.0609 -0.3763 C.3 1 noname 0.0266 14 N6 2.2495 -1.3772 3.1942 N.2 1 noname -0.2289 15 C8 1.3217 -1.6913 4.1272 C.2 1 noname -0.0448 16 C9 -0.8952 -2.7640 4.2539 C.3 1 noname -0.0484 17 C10 4.5547 0.6094 -0.6845 C.2 1 noname -0.0486 18 C11 4.6649 1.7650 -1.4491 C.2 1 noname -0.0531 19 C12 5.6988 -0.0240 -0.2134 C.2 1 noname -0.0531 20 C13 5.9192 2.2872 -1.7425 C.2 1 noname -0.0594 21 C14 6.9531 0.4982 -0.5068 C.2 1 noname -0.0594 22 C15 7.0633 1.6538 -1.2713 C.2 1 noname -0.0613 23 H1 -3.5985 -0.7379 -2.2158 H 1 noname 0.2100 24 H2 -3.1187 -3.0371 -2.2739 H 1 noname 0.0577 25 H3 -1.8020 -2.4547 -3.4951 H 1 noname 0.0577 26 H4 -0.8591 -1.0739 -1.8199 H 1 noname 0.0456 27 H5 -2.1758 -1.6563 -0.5987 H 1 noname 0.0456 28 H6 -0.6943 -3.8502 -1.5070 H 1 noname 0.1312 29 H7 4.2460 -1.5237 0.7222 H 1 noname 0.1300 30 H8 2.7897 -0.2594 -1.3172 H 1 noname 0.0482 31 H9 2.7218 0.7861 0.2533 H 1 noname 0.0482 32 H10 1.4300 -1.4927 5.1934 H 1 noname 0.1016 33 H11 -0.7332 -2.6954 5.3296 H 1 noname 0.0437 34 H12 -1.7632 -2.1651 3.9783 H 1 noname 0.0437 35 H13 -1.0692 -3.8042 3.9783 H 1 noname 0.0437 36 H14 3.7677 2.2616 -1.8185 H 1 noname 0.0626 37 H15 5.6124 -0.9302 0.3862 H 1 noname 0.0626 38 H16 6.0056 3.1934 -2.3420 H 1 noname 0.0622 39 H17 7.8503 0.0016 -0.1373 H 1 noname 0.0622 40 H18 8.0469 2.0633 -1.5014 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 10 13 1 14 11 14 1 15 12 15 1 16 12 16 1 17 13 17 1 18 14 15 2 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 1 23 1 26 2 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 10 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1