@MOLECULE DB06968 34 35 1 SMALL USER_CHARGES @ATOM 1 N1 0.1281 0.0039 0.3636 N.2 1 noname -0.2423 2 C1 1.4489 0.1774 0.2141 C.2 1 noname -0.0490 3 C2 -0.5051 1.1193 -0.0333 C.2 1 noname 0.0080 4 N2 1.6452 1.4184 -0.2620 N.3 1 noname -0.0452 5 C3 0.4617 2.0258 -0.4479 C.2 1 noname -0.0717 6 C4 2.9143 1.9938 -0.5381 C.3 1 noname -0.0558 7 C5 3.4674 2.7275 0.6921 C.3 1 noname -0.0370 8 C6 4.8200 3.3341 0.3715 C.3 1 noname -0.0517 9 C7 5.2445 4.0347 1.6412 C.3 1 noname -0.0517 10 C8 6.5505 4.6959 1.2551 C.3 1 noname -0.0370 11 C9 7.1618 5.5510 2.3658 C.3 1 noname -0.0558 12 N3 8.5888 5.7574 2.3593 N.3 1 noname -0.0452 13 C10 9.1846 6.5471 3.2575 C.2 1 noname -0.0490 14 C11 9.5526 5.2150 1.5813 C.2 1 noname -0.0717 15 N4 10.5156 6.5261 3.0497 N.2 1 noname -0.2423 16 C12 10.7726 5.7094 2.0266 C.2 1 noname 0.0080 17 H1 2.2224 -0.5570 0.4388 H 1 noname 0.1015 18 H2 -1.5858 1.2605 -0.0212 H 1 noname 0.0853 19 H3 0.3179 3.0301 -0.8464 H 1 noname 0.0808 20 H4 3.5696 1.1474 -0.7438 H 1 noname 0.0472 21 H5 2.7250 2.7372 -1.3124 H 1 noname 0.0472 22 H6 2.7948 3.5617 0.8916 H 1 noname 0.0283 23 H7 3.6418 1.9726 1.4587 H 1 noname 0.0283 24 H8 5.5185 2.5160 0.1957 H 1 noname 0.0267 25 H9 4.6702 4.0966 -0.3929 H 1 noname 0.0267 26 H10 4.5177 4.8189 1.8532 H 1 noname 0.0267 27 H11 5.4592 3.2734 2.3912 H 1 noname 0.0267 28 H12 7.2528 3.8806 1.0817 H 1 noname 0.0283 29 H13 6.3039 5.3840 0.4466 H 1 noname 0.0283 30 H14 6.7567 6.5541 2.2328 H 1 noname 0.0472 31 H15 6.9848 5.0106 3.2957 H 1 noname 0.0472 32 H16 8.6695 7.1150 4.0323 H 1 noname 0.1015 33 H17 9.3807 4.5191 0.7602 H 1 noname 0.0808 34 H18 11.7673 5.4924 1.6374 H 1 noname 0.0853 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 5 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 16 1 18 2 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 13 32 1 34 14 33 1 35 16 34 1 @SUBSTRUCTURE 1 noname 1