@MOLECULE 112500475 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.8769 0.5948 -0.1082 O.3 1 noname 0.0000 2 O2 4.1280 1.7283 -0.6863 O.2 1 noname 0.0000 3 N1 1.1119 -1.2981 0.5088 N.2 1 noname 0.0000 4 N2 1.0370 -0.0163 0.6863 N.2 1 noname 0.0000 5 N3 3.4467 -0.1302 -1.7423 N.3 1 noname 0.0000 6 N4 5.1957 1.1497 -2.5727 N.3 1 noname 0.0000 7 C1 0.3670 -2.2377 1.1818 C.3 1 noname 0.0000 8 C2 1.1112 -2.6673 2.4477 C.3 1 noname 0.0000 9 C3 -0.9866 -1.6363 1.5652 C.3 1 noname 0.0000 10 C4 2.4028 -3.2412 2.0819 C.2 1 noname 0.0000 11 C5 2.0242 -1.5649 -0.4285 C.2 1 noname 0.0000 12 C6 3.5774 -2.6658 2.5525 C.2 1 noname 0.0000 13 C7 2.4580 -4.3630 1.2629 C.2 1 noname 0.0000 14 C8 2.5259 -0.3401 -0.8344 C.2 1 noname 0.0000 15 C9 4.8071 -3.2122 2.2043 C.2 1 noname 0.0000 16 C10 3.6878 -4.9093 0.9146 C.2 1 noname 0.0000 17 C11 4.8623 -4.3340 1.3853 C.2 1 noname 0.0000 18 C12 4.2538 0.9350 -1.6441 C.2 1 noname 0.0000 19 C13 6.0028 2.2149 -2.4746 C.2 1 noname 0.0000 20 C14 6.9799 2.4376 -3.4378 C.2 1 noname 0.0000 21 C15 5.8630 3.0970 -1.4095 C.2 1 noname 0.0000 22 C16 7.8171 3.5425 -3.3360 C.2 1 noname 0.0000 23 C17 6.7002 4.2019 -1.3077 C.2 1 noname 0.0000 24 C18 7.6772 4.4246 -2.2709 C.2 1 noname 0.0000 25 H1 0.2107 -3.1050 0.5403 H 1 noname 0.0000 26 H2 0.5206 -3.4121 2.9812 H 1 noname 0.0000 27 H3 1.2675 -1.8000 3.0892 H 1 noname 0.0000 28 H4 -1.5771 -2.3811 2.0986 H 1 noname 0.0000 29 H5 -1.5167 -1.3303 0.6633 H 1 noname 0.0000 30 H6 -0.8302 -0.7690 2.2067 H 1 noname 0.0000 31 H7 2.2885 -2.4576 -0.7651 H 1 noname 0.0000 32 H8 3.5368 -1.8426 3.1535 H 1 noname 0.0000 33 H9 1.5962 -4.7852 0.9176 H 1 noname 0.0000 34 H10 5.6690 -2.7900 2.5496 H 1 noname 0.0000 35 H11 3.7283 -5.7325 0.3137 H 1 noname 0.0000 36 H12 5.7647 -4.7349 1.1297 H 1 noname 0.0000 37 H13 3.5443 -0.7458 -2.4855 H 1 noname 0.0000 38 H14 5.2933 0.5341 -3.3159 H 1 noname 0.0000 39 H15 7.0825 1.7903 -4.2194 H 1 noname 0.0000 40 H16 5.1460 2.9336 -0.7027 H 1 noname 0.0000 41 H17 8.5341 3.7059 -4.0428 H 1 noname 0.0000 42 H18 6.5976 4.8492 -0.5261 H 1 noname 0.0000 43 H19 8.2916 5.2354 -2.1962 H 1 noname 0.0000 @BOND 1 1 4 1 2 1 14 1 3 2 18 2 4 3 4 2 5 3 7 1 6 3 11 1 7 5 14 1 8 5 18 1 9 5 37 1 10 6 18 1 11 6 19 1 12 6 38 1 13 7 8 1 14 7 9 1 15 7 25 1 16 8 10 1 17 8 26 1 18 8 27 1 19 9 28 1 20 9 29 1 21 9 30 1 22 10 12 2 23 10 13 1 24 11 14 2 25 11 31 1 26 12 15 1 27 12 32 1 28 13 16 2 29 13 33 1 30 15 17 2 31 15 34 1 32 16 17 1 33 16 35 1 34 17 36 1 35 19 20 2 36 19 21 1 37 20 22 1 38 20 39 1 39 21 23 2 40 21 40 1 41 22 24 2 42 22 41 1 43 23 24 1 44 23 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1