@MOLECULE 125515 40 43 1 SMALL USER_CHARGES @ATOM 1 N1 -6.7588 -0.3653 -0.6122 N.2 1 noname -0.2518 2 C1 -7.1349 -1.4816 0.1060 C.2 1 noname 0.0386 3 C2 -5.4820 0.0063 -0.9012 C.2 1 noname 0.0544 4 N2 -8.4312 -1.7397 0.3264 N.3 1 noname -0.1161 5 C3 -6.1413 -2.3479 0.6058 C.2 1 noname -0.0088 6 N3 -4.5359 -0.8447 -0.4077 N.2 1 noname -0.2618 7 C4 -5.1544 1.2045 -1.6684 C.3 1 noname 0.0669 8 C5 -4.7803 -2.0034 0.3283 C.2 1 noname 0.0271 9 C6 -3.6516 -2.8088 0.7817 C.2 1 noname 0.0021 10 C7 -2.2659 -2.4695 0.4981 C.2 1 noname 0.0116 11 C8 -3.8573 -4.0065 1.5461 C.2 1 noname 0.0200 12 N4 -1.9951 -1.3603 -0.2753 N.3 1 noname -0.0146 13 C9 -1.1649 -3.2633 0.9724 C.2 1 noname -0.0187 14 N5 -2.7865 -4.7478 1.9727 N.2 1 noname -0.2744 15 C10 -0.7768 -0.8737 -0.5719 C.2 1 noname -0.0097 16 C11 -1.4865 -4.4172 1.7193 C.2 1 noname 0.0022 17 C12 -0.0614 -0.1070 0.3971 C.2 1 noname -0.0315 18 C13 -0.1211 -1.3847 -1.7198 C.2 1 noname -0.0445 19 C14 1.3214 0.0421 0.2513 C.2 1 noname -0.0913 20 C15 -0.4557 0.4998 1.5838 C.2 1 noname -0.0389 21 C16 1.2846 -1.2123 -1.8490 C.2 1 noname -0.0494 22 N6 1.7737 0.7325 1.3128 N.3 1 noname -0.0874 23 C17 2.0210 -0.5127 -0.8478 C.2 1 noname -0.0601 24 C18 0.7279 1.0148 2.1167 C.2 1 noname -0.1308 25 H1 -9.0905 -0.9791 0.4094 H 1 noname 0.1257 26 H2 -8.7490 -2.6948 0.4094 H 1 noname 0.1257 27 H3 -6.4110 -3.2367 1.1762 H 1 noname 0.0679 28 H4 -4.9306 2.0236 -0.9849 H 1 noname 0.0312 29 H5 -4.2856 1.0076 -2.2965 H 1 noname 0.0312 30 H6 -6.0026 1.4770 -2.2965 H 1 noname 0.0312 31 H7 -4.8533 -4.3625 1.8096 H 1 noname 0.0846 32 H8 -2.7732 -0.8490 -0.6667 H 1 noname 0.1342 33 H9 -0.1260 -3.0003 0.7735 H 1 noname 0.0655 34 H10 -0.7084 -5.0719 2.1117 H 1 noname 0.0839 35 H11 -0.6897 -1.9029 -2.4920 H 1 noname 0.0639 36 H12 -1.4612 0.5584 2.0004 H 1 noname 0.0643 37 H13 1.8000 -1.6182 -2.7195 H 1 noname 0.0623 38 H14 2.7351 0.9945 1.4781 H 1 noname 0.1522 39 H15 3.1030 -0.4036 -0.9214 H 1 noname 0.0642 40 H16 0.8240 1.5709 3.0493 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 5 8 2 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 2 19 15 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 2 25 20 24 2 26 21 23 1 27 22 24 1 28 4 25 1 29 4 26 1 30 5 27 1 31 7 28 1 32 7 29 1 33 7 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 16 34 1 38 18 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1