@MOLECULE DB03428 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.5546 0.9906 -1.7890 O.2 1 noname -0.2753 2 C1 1.5648 0.8648 -1.0360 C.2 1 noname 0.1010 3 N1 1.2342 -0.2530 -0.2272 N.3 1 noname -0.1362 4 C2 0.5043 1.8335 -0.8007 C.2 1 noname 0.0524 5 C3 0.0929 -0.0180 0.4237 C.2 1 noname -0.0118 6 C4 -0.4041 1.2571 0.0684 C.2 1 noname -0.0021 7 C5 0.4740 3.1012 -1.2563 C.2 1 noname 0.0099 8 C6 -0.5369 -0.8603 1.3944 C.2 1 noname -0.0199 9 C7 -1.5899 1.7644 0.6906 C.2 1 noname -0.0009 10 C8 1.4177 3.8622 -1.9569 C.2 1 noname -0.0572 11 C9 -1.7147 -0.3470 2.0146 C.2 1 noname -0.0145 12 C10 -2.2336 0.9385 1.6689 C.2 1 noname 0.0056 13 N2 1.1498 5.0162 -2.5752 N.3 1 noname -0.0388 14 C11 2.7892 3.6328 -2.0866 C.2 1 noname 0.0178 15 O2 -3.3536 1.3844 2.2766 O.3 1 noname -0.2774 16 C12 2.2936 5.4999 -3.0850 C.2 1 noname -0.0516 17 N3 3.2918 4.6487 -2.7809 N.2 1 noname -0.2417 18 C13 -3.0017 2.1000 3.4516 C.3 1 noname 0.0423 19 H1 1.7508 -1.1150 -0.1266 H 1 noname 0.1374 20 H2 -0.4698 3.5921 -1.0189 H 1 noname 0.0651 21 H3 -0.1397 -1.8431 1.6485 H 1 noname 0.0640 22 H4 -1.9885 2.7445 0.4288 H 1 noname 0.0657 23 H5 -2.2273 -0.9476 2.7659 H 1 noname 0.0650 24 H6 0.2396 5.4484 -2.6451 H 1 noname 0.1537 25 H7 3.3738 2.7950 -1.7067 H 1 noname 0.0859 26 H8 2.3947 6.4266 -3.6500 H 1 noname 0.1013 27 H9 -2.7631 1.3954 4.2483 H 1 noname 0.0535 28 H10 -2.1334 2.7269 3.2488 H 1 noname 0.0535 29 H11 -3.8385 2.7269 3.7595 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 6 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 10 13 1 14 10 14 2 15 11 12 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 17 2 21 3 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 11 23 1 26 13 24 1 27 14 25 1 28 16 26 1 29 18 27 1 30 18 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1