@MOLECULE 75593-17-8 29 31 1 SMALL USER_CHARGES @ATOM 1 C1 -2.9448 2.6146 -2.5912 C.3 1 noname -0.0123 2 C2 -3.4770 3.1748 -3.9400 C.3 1 noname 0.0072 3 N1 -3.4300 2.2121 -4.9989 N.3 1 noname -0.0717 4 C3 -2.2824 1.7023 -5.5215 C.2 1 noname 0.0160 5 O1 -2.3596 0.9539 -6.5216 O.2 1 noname -0.2896 6 C4 -1.0187 2.0148 -4.9912 C.2 1 noname -0.0522 7 C5 -0.7189 2.2080 -3.6370 C.2 1 noname 0.0064 8 C6 -1.5832 2.0510 -2.5451 C.2 1 noname 0.0219 9 C7 -1.1702 1.3464 -1.4625 C.2 1 noname 0.0284 10 C8 -1.7867 1.1100 -0.2528 C.2 1 noname 0.1303 11 O2 -2.8589 1.5933 0.1755 O.2 1 noname -0.2522 12 N2 -1.0645 0.2771 0.4502 N.2 1 noname -0.1574 13 C9 -0.0255 0.0006 -0.2351 C.2 1 noname -0.0789 14 N3 -0.0526 0.6532 -1.3676 N.3 1 noname 0.0093 15 N4 0.9167 -0.8340 0.1369 N.3 1 noname -0.1236 16 C10 0.6227 2.5937 -3.6018 C.2 1 noname -0.0259 17 C11 1.1016 2.5701 -4.9040 C.2 1 noname -0.0909 18 N5 0.0968 2.2096 -5.7142 N.3 1 noname -0.0350 19 H1 -2.8924 3.4672 -1.9140 H 1 noname 0.0330 20 H2 -3.5825 1.7645 -2.3488 H 1 noname 0.0330 21 H3 -4.5383 3.3878 -3.8118 H 1 noname 0.0436 22 H4 -2.7972 3.9648 -4.2591 H 1 noname 0.0436 23 H5 -4.2815 1.8616 -5.4139 H 1 noname 0.1313 24 H6 0.6789 0.6260 -2.0635 H 1 noname 0.1369 25 H7 0.6993 -1.8099 0.2800 H 1 noname 0.1268 26 H8 1.8592 -0.5003 0.2800 H 1 noname 0.1268 27 H9 1.1950 2.8651 -2.7147 H 1 noname 0.0642 28 H10 2.1130 2.7997 -5.2394 H 1 noname 0.0789 29 H11 0.1691 2.1014 -6.7158 H 1 noname 0.1523 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 2 7 7 8 1 8 1 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 2 14 13 14 1 15 9 14 1 16 13 15 1 17 7 16 1 18 16 17 2 19 17 18 1 20 6 18 1 21 1 19 1 22 1 20 1 23 2 21 1 24 2 22 1 25 3 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1