@MOLECULE 50302281 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.2565 1.2804 7.1941 O.3 1 noname -0.3786 2 C1 2.0602 0.6392 6.1481 C.3 1 noname 0.0600 3 C2 -0.1305 1.6998 6.9862 C.3 1 noname 0.0600 4 C3 1.2653 0.0502 4.9333 C.3 1 noname 0.0296 5 C4 -0.7009 1.4352 5.5689 C.3 1 noname 0.0296 6 N1 -0.1604 0.1781 5.1273 N.3 1 noname -0.0567 7 C5 -1.0062 -0.8635 4.9507 C.2 1 noname 0.0838 8 N2 -0.9544 -1.5985 3.8059 N.2 1 noname -0.2364 9 N3 -1.9679 -1.2007 5.8647 N.2 1 noname -0.2664 10 C6 -1.8243 -2.6121 3.5119 C.2 1 noname 0.0467 11 C7 -2.8522 -2.2417 5.6911 C.2 1 noname 0.0085 12 N4 -1.7534 -3.0586 2.2154 N.3 1 noname -0.0291 13 C8 -2.8038 -2.9850 4.4853 C.2 1 noname -0.0271 14 C9 -0.6394 -3.4494 1.5689 C.2 1 noname -0.0322 15 C10 -2.7506 -3.0924 1.3062 C.2 1 noname -0.0623 16 N5 -0.9101 -3.7020 0.2786 N.2 1 noname -0.2238 17 C11 -2.2168 -3.5011 0.0853 C.2 1 noname 0.0297 18 C12 -2.9118 -3.6680 -1.1069 C.2 1 noname -0.0240 19 C13 -2.2401 -4.0836 -2.2506 C.2 1 noname -0.0062 20 C14 -4.2785 -3.4192 -1.1553 C.2 1 noname -0.0062 21 C15 -2.9350 -4.2505 -3.4428 C.2 1 noname 0.0403 22 C16 -4.9735 -3.5860 -2.3475 C.2 1 noname 0.0403 23 O2 -2.2826 -4.6542 -4.5536 O.3 1 noname -0.2650 24 C17 -4.3017 -4.0017 -3.4912 C.2 1 noname 0.0575 25 O3 -6.3008 -3.3444 -2.3945 O.3 1 noname -0.2650 26 C18 -2.2977 -6.0724 -4.6222 C.3 1 noname 0.0424 27 O4 -4.9767 -4.1638 -4.6491 O.3 1 noname -0.2652 28 C19 -7.0100 -4.5364 -2.0902 C.3 1 noname 0.0424 29 H1 2.6764 1.4481 5.7557 H 1 noname 0.0580 30 H2 2.5275 -0.2053 6.6548 H 1 noname 0.0580 31 H3 -0.7058 1.0805 7.6743 H 1 noname 0.0580 32 H4 -0.1076 2.7818 7.1159 H 1 noname 0.0580 33 H5 1.4858 0.6651 4.0607 H 1 noname 0.0459 34 H6 1.4489 -1.0238 4.9037 H 1 noname 0.0459 35 H7 -1.7778 1.2883 5.6511 H 1 noname 0.0459 36 H8 -0.3040 2.1896 4.8896 H 1 noname 0.0459 37 H9 -3.5669 -2.4697 6.4818 H 1 noname 0.0841 38 H10 -3.4932 -3.8115 4.3133 H 1 noname 0.0675 39 H11 0.3450 -3.5475 2.0265 H 1 noname 0.1019 40 H12 -3.7892 -2.8380 1.5177 H 1 noname 0.0819 41 H13 -1.1683 -4.2787 -2.2126 H 1 noname 0.0658 42 H14 -4.8052 -3.0932 -0.2584 H 1 noname 0.0658 43 H15 -2.3021 -6.4850 -3.6133 H 1 noname 0.0535 44 H16 -3.1912 -6.4010 -5.1530 H 1 noname 0.0535 45 H17 -1.4113 -6.4199 -5.1530 H 1 noname 0.0535 46 H18 -5.0820 -5.1007 -4.8297 H 1 noname 0.2184 47 H19 -7.0789 -4.6521 -1.0086 H 1 noname 0.0535 48 H20 -8.0126 -4.4810 -2.5142 H 1 noname 0.0535 49 H21 -6.4829 -5.3911 -2.5142 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 1 17 14 16 2 18 15 17 2 19 16 17 1 20 17 18 1 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 24 27 1 31 25 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 19 41 1 45 20 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1