@MOLECULE 125294 39 42 1 SMALL USER_CHARGES @ATOM 1 N1 2.0915 -6.5329 0.4043 N.2 1 noname -0.2518 2 C1 1.0255 -7.2749 -0.0610 C.2 1 noname 0.0386 3 C2 2.0821 -5.1975 0.6683 C.2 1 noname 0.0544 4 N2 1.1619 -8.5891 -0.2845 N.3 1 noname -0.1161 5 C3 -0.2086 -6.6367 -0.2990 C.2 1 noname -0.0088 6 N3 0.8786 -4.5994 0.4303 N.2 1 noname -0.2618 7 C4 3.2503 -4.4728 1.1600 C.3 1 noname 0.0669 8 C5 -0.2733 -5.2304 -0.0358 C.2 1 noname 0.0271 9 C6 -1.4843 -4.4418 -0.2350 C.2 1 noname 0.0022 10 C7 -1.5580 -3.0141 0.0355 C.2 1 noname 0.0116 11 C8 -2.6924 -5.0505 -0.7171 C.2 1 noname 0.0200 12 N4 -0.4471 -2.3714 0.5429 N.3 1 noname -0.0131 13 C9 -2.7551 -2.2485 -0.1889 C.2 1 noname -0.0187 14 N5 -3.8199 -4.2953 -0.9074 N.2 1 noname -0.2744 15 C10 -0.3346 -1.0567 0.8104 C.2 1 noname 0.0014 16 C11 -3.8809 -2.9533 -0.6683 C.2 1 noname 0.0022 17 C12 -0.0314 -0.1426 -0.2413 C.2 1 noname 0.0027 18 C13 -0.8165 -0.5875 2.0584 C.2 1 noname -0.0414 19 C14 -0.3401 1.2060 -0.0720 C.2 1 noname -0.0595 20 C15 0.4657 -0.3034 -1.5291 C.2 1 noname 0.0267 21 C16 -1.1119 0.7979 2.2093 C.2 1 noname -0.0470 22 N6 -0.0280 1.8241 -1.2255 N.3 1 noname -0.0277 23 C17 -0.8988 1.7023 1.1286 C.2 1 noname -0.0501 24 N7 0.4405 0.9384 -2.0545 N.2 1 noname -0.3168 25 H1 0.3433 -9.1747 -0.3687 H 1 noname 0.1257 26 H2 2.0834 -8.9940 -0.3687 H 1 noname 0.1257 27 H3 -1.0663 -7.2001 -0.6666 H 1 noname 0.0679 28 H4 3.2468 -4.4749 2.2500 H 1 noname 0.0312 29 H5 4.1572 -4.9575 0.7986 H 1 noname 0.0312 30 H6 3.2189 -3.4449 0.7986 H 1 noname 0.0312 31 H7 -2.7552 -6.1146 -0.9447 H 1 noname 0.0846 32 H8 0.3746 -2.9245 0.7405 H 1 noname 0.1342 33 H9 -2.8071 -1.1758 -0.0029 H 1 noname 0.0655 34 H10 -4.8264 -2.4458 -0.8596 H 1 noname 0.0839 35 H11 -0.9575 -1.2802 2.8880 H 1 noname 0.0639 36 H12 0.8047 -1.2135 -2.0240 H 1 noname 0.0863 37 H13 -1.5031 1.1680 3.1570 H 1 noname 0.0623 38 H14 -0.1301 2.8063 -1.4375 H 1 noname 0.1754 39 H15 -1.1590 2.7569 1.2189 H 1 noname 0.0643 @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 @SUBSTRUCTURE 1 noname 1