@MOLECULE 404828-08-6 38 41 1 SMALL USER_CHARGES @ATOM 1 C1 0.1622 -1.3442 -4.1828 C.3 1 noname 0.0160 2 C2 0.1421 -1.1125 -2.7345 C.2 1 noname -0.0701 3 C3 -0.3380 0.0108 -2.0783 C.2 1 noname 0.0130 4 C4 -0.1814 -0.2417 -0.7233 C.2 1 noname 0.0392 5 N1 0.3977 -1.4530 -0.6011 N.2 1 noname -0.3577 6 N2 0.5845 -1.9495 -1.7836 N.3 1 noname -0.0603 7 N3 -0.5759 0.6118 0.2570 N.3 1 noname 0.0388 8 C5 -0.5709 0.3710 1.6017 C.2 1 noname 0.0456 9 N4 -0.2088 -0.8517 2.0781 N.2 1 noname -0.2319 10 C6 -0.1821 -1.1808 3.3943 C.2 1 noname 0.0668 11 N5 -0.5452 -0.2271 4.2894 N.2 1 noname -0.2428 12 C7 -0.9273 1.0181 3.9127 C.2 1 noname 0.0516 13 C8 -1.2945 1.9535 4.8995 C.2 1 noname -0.0077 14 C9 -1.6786 3.2533 4.5269 C.2 1 noname -0.0354 15 C10 -1.7072 3.6159 3.1684 C.2 1 noname -0.0517 16 C11 -1.3551 2.6802 2.1769 C.2 1 noname -0.0222 17 C12 -0.9544 1.3693 2.5339 C.2 1 noname -0.0202 18 C13 0.2072 -2.4770 3.8217 C.2 1 noname -0.0189 19 C14 -0.0128 -3.6171 3.0068 C.2 1 noname -0.0213 20 C15 0.3441 -4.9042 3.4546 C.2 1 noname -0.0489 21 C16 0.9427 -5.0718 4.7157 C.2 1 noname -0.0438 22 C17 1.1798 -3.9514 5.5305 C.2 1 noname -0.0489 23 C18 0.8162 -2.6664 5.0874 C.2 1 noname -0.0213 24 H1 0.1649 -2.4163 -4.3793 H 1 noname 0.0293 25 H2 -0.7216 -0.8942 -4.6351 H 1 noname 0.0293 26 H3 1.0582 -0.8942 -4.6104 H 1 noname 0.0293 27 H4 -0.7537 0.9092 -2.5347 H 1 noname 0.0673 28 H5 1.0102 -2.8519 -1.9404 H 1 noname 0.1750 29 H6 -0.9064 1.5172 -0.0445 H 1 noname 0.1373 30 H7 -1.2814 1.6714 5.9523 H 1 noname 0.0645 31 H8 -1.9543 3.9799 5.2912 H 1 noname 0.0623 32 H9 -2.0031 4.6254 2.8832 H 1 noname 0.0622 33 H10 -1.3930 2.9721 1.1274 H 1 noname 0.0630 34 H11 -0.4632 -3.5022 2.0209 H 1 noname 0.0630 35 H12 0.1565 -5.7729 2.8236 H 1 noname 0.0622 36 H13 1.2221 -6.0674 5.0606 H 1 noname 0.0622 37 H14 1.6463 -4.0793 6.5073 H 1 noname 0.0622 38 H15 1.0083 -1.8085 5.7317 H 1 noname 0.0630 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 2 6 1 7 4 7 1 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 15 16 1 17 16 17 2 18 12 17 1 19 8 17 1 20 10 18 1 21 18 19 2 22 19 20 1 23 20 21 2 24 21 22 1 25 22 23 2 26 18 23 1 27 1 24 1 28 1 25 1 29 1 26 1 30 3 27 1 31 6 28 1 32 7 29 1 33 13 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 @SUBSTRUCTURE 1 noname 1