@MOLECULE 125299 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 5.9687 -1.1215 -4.5890 O.3 1 noname -0.2487 2 C1 5.5667 -0.4367 -3.4972 C.2 1 noname 0.0326 3 C2 4.8627 -1.8169 -5.1454 C.3 1 noname 0.0440 4 N1 5.6196 -1.0528 -2.2609 N.2 1 noname -0.2277 5 C3 5.1019 0.8947 -3.6512 C.2 1 noname 0.0027 6 C4 5.2248 -0.4233 -1.0912 C.2 1 noname 0.0076 7 C5 4.6961 1.5548 -2.4566 C.2 1 noname -0.0266 8 C6 4.7410 0.9221 -1.1700 C.2 1 noname -0.0101 9 N2 4.3558 1.5845 -0.0422 N.3 1 noname 0.0110 10 C7 3.8753 2.8533 -0.0027 C.2 1 noname 0.0516 11 N3 2.6367 2.9088 -0.5697 N.2 1 noname -0.2453 12 C8 4.5784 4.0292 0.4513 C.2 1 noname -0.0041 13 C9 1.9941 4.0687 -0.7876 C.2 1 noname 0.0389 14 C10 5.9425 4.0677 0.9831 C.2 1 noname 0.0641 15 C11 3.8814 5.2568 0.2288 C.2 1 noname -0.0047 16 C12 2.6177 5.3101 -0.4063 C.2 1 noname -0.0277 17 C13 0.7171 4.0268 -1.4166 C.2 1 noname -0.0134 18 N4 6.5343 5.2964 1.2202 N.2 1 noname -0.2507 19 C14 6.8138 2.9428 1.1908 C.2 1 noname 0.0366 20 C15 1.9701 6.5486 -0.6812 C.2 1 noname -0.0427 21 C16 0.0778 5.2696 -1.6734 C.2 1 noname -0.0480 22 C17 7.8535 5.5151 1.5087 C.2 1 noname 0.0550 23 N5 6.6748 1.6131 1.1879 N.2 1 noname -0.2204 24 C18 8.1654 3.1681 1.4578 C.2 1 noname 0.1148 25 C19 0.6931 6.5089 -1.3187 C.2 1 noname -0.0587 26 N6 8.6676 4.4240 1.5934 N.2 1 noname -0.2298 27 C20 8.3702 6.8645 1.7179 C.3 1 noname 0.0663 28 C21 7.8660 1.0257 1.4083 C.2 1 noname -0.0476 29 N7 8.7966 1.9829 1.5669 N.3 1 noname 0.0020 30 H1 4.2388 -2.2091 -4.3422 H 1 noname 0.0535 31 H2 4.2764 -1.1342 -5.7605 H 1 noname 0.0535 32 H3 5.2239 -2.6411 -5.7605 H 1 noname 0.0535 33 H4 5.0593 1.3801 -4.6262 H 1 noname 0.0667 34 H5 5.2919 -0.9644 -0.1474 H 1 noname 0.0857 35 H6 4.3381 2.5818 -2.5296 H 1 noname 0.0641 36 H7 4.4329 1.0943 0.8375 H 1 noname 0.1358 37 H8 4.3330 6.1928 0.5576 H 1 noname 0.0637 38 H9 0.2480 3.0817 -1.6903 H 1 noname 0.0645 39 H10 2.4367 7.4963 -0.4123 H 1 noname 0.0629 40 H11 -0.9020 5.2725 -2.1509 H 1 noname 0.0623 41 H12 0.1774 7.4436 -1.5390 H 1 noname 0.0622 42 H13 8.4462 7.0628 2.7870 H 1 noname 0.0312 43 H14 9.3563 6.9508 1.2614 H 1 noname 0.0312 44 H15 7.6940 7.5873 1.2614 H 1 noname 0.0312 45 H16 8.0472 -0.0483 1.4511 H 1 noname 0.1013 46 H17 9.7819 1.8391 1.7359 H 1 noname 0.1552 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 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 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 1 17 13 17 2 18 14 18 2 19 14 19 1 20 15 16 1 21 16 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 2 26 20 25 1 27 21 25 2 28 22 26 2 29 22 27 1 30 23 28 2 31 24 29 1 32 24 26 1 33 28 29 1 34 3 30 1 35 3 31 1 36 3 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 15 37 1 42 17 38 1 43 20 39 1 44 21 40 1 45 25 41 1 46 27 42 1 47 27 43 1 48 27 44 1 49 28 45 1 50 29 46 1 @SUBSTRUCTURE 1 noname 1