@MOLECULE 72710710 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 3.0504 -0.4343 -1.0004 O.2 1 noname -0.2883 2 N1 0.0704 0.9024 -1.1550 N.2 1 noname -0.2627 3 N2 1.5017 -0.8933 0.5565 N.3 1 noname -0.0721 4 N3 -2.1291 1.1992 -0.6988 N.3 1 noname -0.1429 5 N4 -0.5338 -5.1897 0.2762 N.3 1 noname -0.1449 6 N5 1.6833 -4.8849 0.3352 N.2 1 noname -0.2828 7 C1 1.3451 1.1584 -0.7278 C.3 1 noname 0.1250 8 C2 1.0881 1.9534 0.5542 C.3 1 noname -0.0155 9 C3 -0.4225 2.0754 0.7354 C.3 1 noname 0.0019 10 C4 -0.8607 1.3654 -0.4167 C.2 1 noname -0.0759 11 C5 2.0089 -0.0989 -0.3960 C.2 1 noname 0.0498 12 C6 1.6845 -2.2894 0.4813 C.3 1 noname 0.0092 13 C7 0.3206 -2.9796 0.4168 C.3 1 noname 0.0122 14 C8 0.5060 -4.3955 0.3405 C.2 1 noname -0.0854 15 H1 1.8841 1.7173 -1.4929 H 1 noname 0.0649 16 H2 1.5140 1.4200 1.4040 H 1 noname 0.0298 17 H3 1.4285 2.9777 0.4029 H 1 noname 0.0298 18 H4 -0.7257 1.5351 1.6322 H 1 noname 0.0343 19 H5 -0.8300 3.0863 0.7278 H 1 noname 0.0343 20 H6 1.0087 -0.5079 1.2977 H 1 noname 0.1310 21 H7 2.2243 -2.6332 1.3637 H 1 noname 0.0437 22 H8 2.2577 -2.5331 -0.4131 H 1 noname 0.0437 23 H9 -0.2527 -2.7359 1.3113 H 1 noname 0.0355 24 H10 -0.2192 -2.6358 -0.4656 H 1 noname 0.0355 25 H11 -2.2136 0.6911 -1.5208 H 1 noname 0.1254 26 H12 -2.5520 2.0651 -0.8090 H 1 noname 0.1254 27 H13 -0.2344 -6.1112 0.2300 H 1 noname 0.1254 28 H14 -1.0833 -5.0676 1.0662 H 1 noname 0.1254 29 H15 1.8046 -5.8106 0.2853 H 1 noname 0.1884 @BOND 1 1 11 2 2 2 7 1 3 2 10 2 4 3 11 1 5 3 12 1 6 3 20 1 7 4 10 1 8 4 25 1 9 4 26 1 10 5 14 1 11 5 27 1 12 5 28 1 13 6 14 2 14 6 29 1 15 7 8 1 16 7 11 1 17 7 15 1 18 8 9 1 19 8 16 1 20 8 17 1 21 9 10 1 22 9 18 1 23 9 19 1 24 12 13 1 25 12 21 1 26 12 22 1 27 13 14 1 28 13 23 1 29 13 24 1 @SUBSTRUCTURE 1 noname 1