@MOLECULE 122466 32 34 1 SMALL USER_CHARGES @ATOM 1 O1 3.4725 -3.8156 -1.7158 O.3 1 noname -0.2341 2 C1 3.4419 -3.3771 -0.4394 C.2 1 noname 0.0817 3 C2 4.3766 -4.9056 -1.8203 C.3 1 noname 0.0441 4 N1 4.3242 -2.3926 -0.0504 N.2 1 noname -0.2137 5 C3 2.5082 -3.9407 0.4544 C.2 1 noname 0.0649 6 C4 4.3692 -1.8774 1.2315 C.2 1 noname 0.0079 7 O2 1.6346 -4.9053 0.0954 O.3 1 noname -0.2581 8 C5 2.5705 -3.4015 1.7657 C.2 1 noname 0.0147 9 C6 3.4645 -2.3773 2.2211 C.2 1 noname -0.0043 10 C7 0.4350 -4.3069 -0.3731 C.3 1 noname 0.0425 11 C8 3.4324 -1.8962 3.5864 C.2 1 noname -0.0697 12 N2 2.5970 -2.2763 4.5969 N.3 1 noname -0.1018 13 C9 4.2851 -0.9164 4.1523 C.2 1 noname 0.0230 14 C10 2.9739 -1.5578 5.7165 C.2 1 noname 0.0023 15 C11 1.5254 -3.1818 4.6271 C.2 1 noname -0.0788 16 N3 3.9937 -0.7311 5.4496 N.2 1 noname -0.2269 17 C12 2.3209 -1.6923 6.9743 C.2 1 noname 0.0038 18 C13 0.8220 -3.3626 5.8387 C.2 1 noname -0.0429 19 C14 1.2281 -2.6233 6.9834 C.2 1 noname -0.0041 20 H1 4.6563 -5.2427 -0.8222 H 1 noname 0.0535 21 H2 3.8988 -5.7235 -2.3595 H 1 noname 0.0535 22 H3 5.2688 -4.5871 -2.3595 H 1 noname 0.0535 23 H4 5.0978 -1.0984 1.4558 H 1 noname 0.0847 24 H5 1.8668 -3.8119 2.4899 H 1 noname 0.0659 25 H6 -0.1753 -4.0025 0.4771 H 1 noname 0.0535 26 H7 0.6771 -3.4331 -0.9781 H 1 noname 0.0535 27 H8 -0.1174 -5.0259 -0.9781 H 1 noname 0.0535 28 H9 5.0779 -0.3661 3.6456 H 1 noname 0.0860 29 H10 1.2454 -3.7327 3.7292 H 1 noname 0.0796 30 H11 2.6312 -1.1304 7.8553 H 1 noname 0.0659 31 H12 -0.0161 -4.0577 5.8892 H 1 noname 0.0636 32 H13 0.6762 -2.7773 7.9106 H 1 noname 0.0624 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 11 12 1 13 11 13 2 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 16 2 19 15 18 2 20 17 19 2 21 18 19 1 22 3 20 1 23 3 21 1 24 3 22 1 25 6 23 1 26 8 24 1 27 10 25 1 28 10 26 1 29 10 27 1 30 13 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 19 32 1 @SUBSTRUCTURE 1 noname 1