@MOLECULE DB01006 33 35 1 SMALL USER_CHARGES @ATOM 1 N1 2.2276 -2.9244 -0.9002 N.1 1 noname -0.1841 2 C1 2.2762 -1.7884 -0.7417 C.1 1 noname 0.0598 3 C2 2.3309 -0.5100 -0.5634 C.2 1 noname -0.0072 4 C3 2.3833 0.0046 0.7817 C.2 1 noname -0.0135 5 C4 2.3377 0.3520 -1.7119 C.2 1 noname -0.0135 6 C5 2.4049 1.4136 0.9677 C.2 1 noname -0.0372 7 C6 2.3703 1.7697 -1.5068 C.2 1 noname -0.0372 8 C7 2.3656 2.2788 -0.1677 C.2 1 noname -0.0310 9 C8 2.1678 3.6938 0.1825 C.3 1 noname 0.0266 10 N2 0.8944 4.2675 -0.1518 N.3 1 noname 0.0218 11 C9 3.2338 4.4957 -0.4110 C.2 1 noname -0.0310 12 N3 0.6000 5.4899 0.1469 N.2 1 noname -0.2498 13 C10 -0.1743 3.7420 -0.8093 C.2 1 noname -0.0052 14 C11 4.0770 5.2428 0.4032 C.2 1 noname -0.0372 15 C12 3.4055 4.5120 -1.7903 C.2 1 noname -0.0372 16 C13 -0.6227 5.7750 -0.3198 C.2 1 noname 0.0767 17 N4 -1.1140 4.6824 -0.9258 N.2 1 noname -0.1970 18 C14 5.0919 6.0062 -0.1619 C.2 1 noname -0.0135 19 C15 4.4203 5.2754 -2.3553 C.2 1 noname -0.0135 20 C16 5.2635 6.0225 -1.5412 C.2 1 noname -0.0072 21 C17 6.2069 6.7322 -2.0664 C.1 1 noname 0.0598 22 N5 7.0450 7.3627 -2.5331 N.1 1 noname -0.1841 23 H1 2.4062 -0.6611 1.6445 H 1 noname 0.0636 24 H2 2.3184 -0.0620 -2.7201 H 1 noname 0.0636 25 H3 2.4513 1.8280 1.9748 H 1 noname 0.0626 26 H4 2.3982 2.4510 -2.3572 H 1 noname 0.0626 27 H5 2.1761 3.7273 1.2720 H 1 noname 0.0629 28 H6 -0.2641 2.7228 -1.1853 H 1 noname 0.1031 29 H7 3.9424 5.2300 1.4848 H 1 noname 0.0626 30 H8 2.7442 3.9261 -2.4287 H 1 noname 0.0626 31 H9 -1.1318 6.7340 -0.2229 H 1 noname 0.1079 32 H10 5.7531 6.5921 0.4766 H 1 noname 0.0636 33 H11 4.5549 5.2882 -3.4369 H 1 noname 0.0636 @BOND 1 1 2 3 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 2 17 13 17 2 18 14 18 1 19 15 19 2 20 16 17 1 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 3 25 4 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 @SUBSTRUCTURE 1 noname 1