@MOLECULE 111671 41 43 1 SMALL USER_CHARGES @ATOM 1 N1 1.0052 -1.4842 0.4139 N.2 1 noname -0.2405 2 C1 0.9960 -0.5688 1.4249 C.2 1 noname 0.0563 3 C2 0.0760 -1.4882 -0.5705 C.2 1 noname 0.0409 4 N2 1.9674 -0.8072 2.3269 N.3 1 noname -0.0900 5 C3 0.0094 0.4653 1.5067 C.2 1 noname 0.0226 6 N3 -0.8793 -0.5165 -0.5087 N.2 1 noname -0.2612 7 C4 1.7699 -1.7714 3.3421 C.3 1 noname 0.0046 8 C5 3.2900 -0.3200 2.1778 C.3 1 noname 0.0046 9 C6 -0.0283 1.3611 2.4601 C.1 1 noname -0.0112 10 C7 -0.9530 0.4432 0.4646 C.2 1 noname 0.0318 11 C8 3.0462 -1.7029 4.1753 C.3 1 noname -0.0387 12 C9 4.0786 -0.9512 3.3280 C.3 1 noname -0.0387 13 C10 -0.0456 2.1702 3.3332 C.1 1 noname -0.0264 14 C11 -2.0185 1.4407 0.4302 C.3 1 noname 0.0469 15 C12 -0.0597 3.0338 4.2755 C.2 1 noname -0.0258 16 C13 -1.5531 2.6566 -0.3736 C.3 1 noname -0.0597 17 C14 0.7379 2.8244 5.4382 C.2 1 noname 0.0130 18 C15 -0.8784 4.2034 4.1518 C.2 1 noname -0.0243 19 N4 0.6860 3.7857 6.4244 N.2 1 noname -0.2633 20 C16 -0.9113 5.1836 5.1924 C.2 1 noname -0.0315 21 C17 -0.0974 4.9306 6.3347 C.2 1 noname 0.0173 22 N5 -0.0871 5.8139 7.3423 N.3 1 noname -0.1209 23 H1 0.0960 -2.2314 -1.3676 H 1 noname 0.1062 24 H2 0.9320 -1.4237 3.9462 H 1 noname 0.0435 25 H3 1.7198 -2.7416 2.8478 H 1 noname 0.0435 26 H4 3.6622 -0.7190 1.2342 H 1 noname 0.0435 27 H5 3.2420 0.7578 2.3327 H 1 noname 0.0435 28 H6 2.8306 -1.0890 5.0498 H 1 noname 0.0280 29 H7 3.4069 -2.7237 4.3015 H 1 noname 0.0280 30 H8 4.7530 -1.6912 2.8972 H 1 noname 0.0280 31 H9 4.4772 -0.1401 3.9374 H 1 noname 0.0280 32 H10 -2.8422 0.9808 -0.1157 H 1 noname 0.0329 33 H11 -2.1608 1.7629 1.4618 H 1 noname 0.0329 34 H12 -1.2496 3.4495 0.3099 H 1 noname 0.0234 35 H13 -0.7079 2.3750 -1.0017 H 1 noname 0.0234 36 H14 -2.3703 3.0113 -1.0017 H 1 noname 0.0234 37 H15 1.3734 1.9487 5.5704 H 1 noname 0.0853 38 H16 -1.4828 4.3491 3.2565 H 1 noname 0.0637 39 H17 -1.5269 6.0800 5.1183 H 1 noname 0.0656 40 H18 0.7914 6.1468 7.7131 H 1 noname 0.1257 41 H19 -0.9578 6.1468 7.7310 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 12 1 16 13 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 3 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 20 39 1 42 22 40 1 43 22 41 1 @SUBSTRUCTURE 1 noname 1