@MOLECULE 50396315 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 6.5555 3.7479 -1.6819 O.2 1 noname -0.2760 2 C1 5.8939 2.7080 -1.8903 C.2 1 noname 0.1334 3 N1 4.9777 2.3068 -0.9987 N.3 1 noname -0.1117 4 C2 6.1196 1.9304 -3.1053 C.3 1 noname 0.0099 5 C3 4.2685 1.1920 -1.2221 C.2 1 noname 0.0560 6 N2 4.8152 0.1614 -1.9444 N.2 1 noname -0.2155 7 C4 2.9520 1.0735 -0.7135 C.2 1 noname 0.0286 8 C5 4.1773 -1.0084 -2.2519 C.2 1 noname 0.0673 9 C6 2.2960 -0.1654 -0.9929 C.2 1 noname 0.0469 10 N3 2.9055 -1.1318 -1.7615 N.2 1 noname -0.2241 11 C7 4.8101 -2.0550 -3.0493 C.3 1 noname 0.0678 12 C8 0.9931 -0.4192 -0.4835 C.2 1 noname -0.0724 13 N4 0.4309 0.0995 0.6262 N.3 1 noname -0.0683 14 C9 -0.0345 -1.2203 -1.0142 C.2 1 noname 0.0703 15 N5 0.9739 0.8706 1.5627 N.2 1 noname -0.2707 16 C10 -0.8717 -0.3047 0.6892 C.2 1 noname 0.0388 17 N6 -1.1691 -1.1213 -0.3055 N.2 1 noname -0.1871 18 N7 -0.0830 -1.8764 -2.2007 N.3 1 noname 0.0466 19 C11 0.2585 1.2877 2.6645 C.2 1 noname 0.0197 20 C12 -1.6996 0.1003 1.7565 C.2 1 noname 0.0259 21 C13 -0.5692 -1.2626 -3.3106 C.2 1 noname 0.0440 22 C14 -1.1064 0.8987 2.7665 C.2 1 noname 0.0299 23 N8 -0.7117 -1.8760 -4.4906 N.2 1 noname -0.3404 24 C15 -0.9657 0.0659 -3.4941 C.2 1 noname 0.0212 25 N9 -1.1512 -1.0454 -5.3621 N.3 1 noname -0.0510 26 C16 -1.3243 0.1697 -4.8204 C.2 1 noname -0.0687 27 C17 -1.4169 -1.3656 -6.7093 C.3 1 noname -0.0428 28 H1 4.8216 2.8447 -0.1582 H 1 noname 0.1386 29 H2 6.0758 0.8671 -2.8695 H 1 noname 0.0324 30 H3 5.3507 2.1718 -3.8392 H 1 noname 0.0324 31 H4 7.1007 2.1718 -3.5142 H 1 noname 0.0324 32 H5 2.4786 1.8766 -0.1486 H 1 noname 0.0679 33 H6 5.2580 -2.7957 -2.3869 H 1 noname 0.0312 34 H7 4.0608 -2.5358 -3.6781 H 1 noname 0.0312 35 H8 5.5840 -1.6148 -3.6781 H 1 noname 0.0312 36 H9 0.2456 -2.8298 -2.2583 H 1 noname 0.1374 37 H10 0.7505 1.8982 3.4217 H 1 noname 0.0856 38 H11 -2.7493 -0.1903 1.7988 H 1 noname 0.0660 39 H12 -1.7012 1.2143 3.6236 H 1 noname 0.0640 40 H13 -0.9904 0.8625 -2.7506 H 1 noname 0.0670 41 H14 -1.6811 1.0548 -5.3470 H 1 noname 0.0809 42 H15 -1.4402 -2.4489 -6.8275 H 1 noname 0.0453 43 H16 -2.3811 -0.9477 -6.9987 H 1 noname 0.0453 44 H17 -0.6348 -0.9477 -7.3432 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 17 2 22 18 21 1 23 19 22 1 24 20 22 2 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 26 1 31 3 28 1 32 4 29 1 33 4 30 1 34 4 31 1 35 7 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 22 39 1 43 24 40 1 44 26 41 1 45 27 42 1 46 27 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1