@MOLECULE 71586891 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 2.2742 -0.8956 -0.1656 O.3 1 noname -0.2779 2 O2 4.2416 0.8848 -0.5290 O.2 1 noname -0.2950 3 N1 4.0515 2.5835 0.8440 N.3 1 noname -0.0860 4 C1 -0.5221 -1.3268 -0.3569 C.3 1 noname 0.0204 5 C2 0.0785 0.0419 -0.1911 C.2 1 noname -0.0263 6 C3 1.4865 0.2246 -0.1059 C.2 1 noname 0.0278 7 C4 2.0647 1.5197 0.0325 C.2 1 noname 0.0020 8 C5 -0.5949 -1.6771 -1.8668 C.3 1 noname -0.0586 9 C6 -1.9128 -1.4776 0.3239 C.3 1 noname -0.0586 10 C7 -0.7506 1.1955 -0.1615 C.2 1 noname -0.0438 11 C8 1.1757 2.6496 0.0603 C.2 1 noname -0.0190 12 C9 -0.2193 2.4720 -0.0171 C.2 1 noname -0.0682 13 C10 1.5610 4.0730 0.1451 C.3 1 noname 0.0079 14 C11 3.4749 1.6305 0.1127 C.2 1 noname 0.0165 15 H1 0.1189 -2.0793 0.1256 H 1 noname 0.0347 16 H2 -1.7661 1.1443 -0.2520 H 1 noname 0.0626 17 H3 -0.9964 -2.6829 -2.0017 H 1 noname 0.0236 18 H4 -1.2446 -0.9673 -2.3829 H 1 noname 0.0236 19 H5 0.3953 -1.6425 -2.3313 H 1 noname 0.0236 20 H6 -2.2749 -2.5062 0.2606 H 1 noname 0.0236 21 H7 -2.6571 -0.8437 -0.1621 H 1 noname 0.0236 22 H8 -1.8310 -1.1867 1.3753 H 1 noname 0.0236 23 H9 -0.8994 3.2478 0.0270 H 1 noname 0.0625 24 H10 1.8786 4.2871 1.1776 H 1 noname 0.0280 25 H11 0.7040 4.6971 -0.1082 H 1 noname 0.0280 26 H12 2.4304 4.2615 -0.4847 H 1 noname 0.0280 27 H13 3.0930 -0.7470 0.3520 H 1 noname 0.2182 28 H14 3.5041 3.1551 1.4052 H 1 noname 0.1274 29 H15 4.9936 2.7231 0.8089 H 1 noname 0.1274 @BOND 1 1 6 1 2 1 27 1 3 2 14 2 4 3 14 1 5 3 28 1 6 3 29 1 7 4 5 1 8 4 8 1 9 4 9 1 10 4 15 1 11 5 6 2 12 5 10 1 13 6 7 1 14 7 11 2 15 7 14 1 16 8 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 12 2 23 10 16 1 24 11 12 1 25 11 13 1 26 12 23 1 27 13 24 1 28 13 25 1 29 13 26 1 @SUBSTRUCTURE 1 noname 1