@MOLECULE 91617670 34 34 1 SMALL USER_CHARGES @ATOM 1 O1 4.0623 -0.2214 0.1650 O.3 1 noname -0.2054 2 O2 4.1067 2.0300 0.1224 O.2 1 noname -0.2564 3 N1 7.1716 -1.9612 -0.7792 N.3 1 noname -0.3015 4 N2 -0.1210 -0.0527 -0.0143 N.2 1 noname -0.2372 5 C1 5.8358 -1.8100 -0.2046 C.3 1 noname 0.0224 6 C2 7.6265 -3.3390 -0.5991 C.3 1 noname -0.0046 7 C3 8.0972 -1.0507 -0.1070 C.3 1 noname -0.0046 8 C4 5.3598 -0.3682 -0.3930 C.3 1 noname 0.0695 9 C5 9.4951 -1.2089 -0.7083 C.3 1 noname -0.0524 10 C6 6.6579 -4.2919 -1.3025 C.3 1 noname -0.0524 11 C7 3.4374 0.9743 0.1151 C.2 1 noname 0.0968 12 C8 2.0499 1.0313 0.0556 C.2 1 noname 0.0310 13 C9 1.3637 2.2856 0.0020 C.2 1 noname 0.0132 14 C10 1.2584 -0.1663 0.0460 C.2 1 noname 0.0498 15 C11 -0.0630 2.3737 -0.0598 C.2 1 noname -0.0082 16 C12 -0.8102 1.1479 -0.0670 C.2 1 noname 0.0193 17 H1 5.1458 -2.4889 -0.7057 H 1 noname 0.0454 18 H2 5.8690 -2.0456 0.8591 H 1 noname 0.0454 19 H3 7.7580 -0.0235 -0.2413 H 1 noname 0.0427 20 H4 8.1304 -1.2862 0.9567 H 1 noname 0.0427 21 H5 7.6597 -3.5745 0.4646 H 1 noname 0.0427 22 H6 8.6224 -3.4517 -1.0274 H 1 noname 0.0427 23 H7 5.3266 -0.1327 -1.4568 H 1 noname 0.0586 24 H8 6.0498 0.3106 0.1081 H 1 noname 0.0586 25 H9 6.9971 -5.3190 -1.1682 H 1 noname 0.0243 26 H10 10.1852 -0.5301 -0.2072 H 1 noname 0.0243 27 H11 9.4619 -0.9734 -1.7720 H 1 noname 0.0243 28 H12 9.8343 -2.2361 -0.5741 H 1 noname 0.0243 29 H13 5.6620 -4.1791 -0.8741 H 1 noname 0.0243 30 H14 6.6247 -4.0563 -2.3662 H 1 noname 0.0243 31 H15 1.9104 3.1467 0.0079 H 1 noname 0.0632 32 H16 1.7032 -1.0835 0.0828 H 1 noname 0.0847 33 H17 -0.5338 3.2777 -0.0975 H 1 noname 0.0639 34 H18 -1.8292 1.1607 -0.1102 H 1 noname 0.0839 @BOND 1 1 8 1 2 1 11 1 3 2 11 2 4 3 5 1 5 3 6 1 6 3 7 1 7 4 14 1 8 4 16 2 9 5 8 1 10 5 17 1 11 5 18 1 12 6 10 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 19 1 17 7 20 1 18 8 23 1 19 8 24 1 20 9 26 1 21 9 27 1 22 9 28 1 23 10 25 1 24 10 29 1 25 10 30 1 26 11 12 1 27 12 13 1 28 12 14 2 29 13 15 2 30 13 31 1 31 14 32 1 32 15 16 1 33 15 33 1 34 16 34 1 @SUBSTRUCTURE 1 noname 1