@MOLECULE 111639 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9658 0.3011 -3.1317 O.3 1 noname -0.3473 2 C1 -1.6707 0.0265 -1.9056 C.3 1 noname 0.1707 3 C2 -1.9656 0.4512 -4.1350 C.3 1 noname 0.0737 4 O2 -2.9980 0.5554 -2.0430 O.3 1 noname -0.3473 5 C3 -0.9134 0.7384 -0.7364 C.3 1 noname 0.0147 6 C4 -1.8110 -1.5085 -1.6125 C.3 1 noname 0.0147 7 C5 -3.0857 1.1209 -3.3530 C.3 1 noname 0.0737 8 C6 0.4381 0.0449 -0.3694 C.3 1 noname 0.0096 9 C7 -0.4844 -2.1777 -1.1146 C.3 1 noname 0.0096 10 N1 0.6427 -1.2611 -0.9751 N.3 1 noname -0.0898 11 C8 1.9240 -1.5700 -1.4341 C.2 1 noname 0.0559 12 N2 3.0100 -1.2594 -0.6343 N.2 1 noname -0.2414 13 C9 2.1789 -2.1500 -2.7184 C.2 1 noname 0.0211 14 C10 4.3007 -1.4565 -1.0428 C.2 1 noname 0.0406 15 C11 1.2449 -2.5069 -3.5401 C.1 1 noname -0.0116 16 C12 3.5163 -2.3250 -3.1317 C.2 1 noname 0.0305 17 N3 4.5248 -1.9744 -2.2831 N.2 1 noname -0.2628 18 C13 0.3092 -2.8291 -4.2067 C.1 1 noname -0.0264 19 C14 3.8170 -2.8742 -4.4506 C.3 1 noname 0.0410 20 C15 -0.7173 -3.1832 -4.9363 C.2 1 noname -0.0258 21 C16 -1.9082 -3.6798 -4.3284 C.2 1 noname 0.0130 22 C17 -0.6089 -3.0784 -6.3535 C.2 1 noname -0.0243 23 N4 -2.9191 -4.0337 -5.1918 N.2 1 noname -0.2633 24 C18 -1.6687 -3.4568 -7.2140 C.2 1 noname -0.0315 25 C19 -2.8455 -3.9443 -6.5685 C.2 1 noname 0.0173 26 N5 -3.8957 -4.3214 -7.3104 N.3 1 noname -0.1209 27 H1 -1.5794 1.1466 -4.8802 H 1 noname 0.0591 28 H2 -2.2814 -0.5483 -4.4342 H 1 noname 0.0591 29 H3 -0.6512 1.7294 -1.1071 H 1 noname 0.0335 30 H4 -1.5512 0.6361 0.1415 H 1 noname 0.0335 31 H5 -2.5152 -1.5912 -0.7846 H 1 noname 0.0335 32 H6 -2.0389 -1.9758 -2.5705 H 1 noname 0.0335 33 H7 -2.8583 2.1823 -3.2546 H 1 noname 0.0591 34 H8 -4.0418 0.8047 -3.7701 H 1 noname 0.0591 35 H9 1.2353 0.6601 -0.7869 H 1 noname 0.0437 36 H10 0.4109 -0.1590 0.7010 H 1 noname 0.0437 37 H11 -0.6676 -2.5346 -0.1011 H 1 noname 0.0437 38 H12 -0.1685 -2.8760 -1.8896 H 1 noname 0.0437 39 H13 5.1370 -1.2050 -0.3906 H 1 noname 0.1062 40 H14 3.8059 -3.9630 -4.4019 H 1 noname 0.0296 41 H15 3.0671 -2.5348 -5.1651 H 1 noname 0.0296 42 H16 4.8025 -2.5348 -4.7695 H 1 noname 0.0296 43 H17 -2.0400 -3.7842 -3.2515 H 1 noname 0.0853 44 H18 0.3130 -2.6972 -6.7929 H 1 noname 0.0637 45 H19 -1.5845 -3.3782 -8.2979 H 1 noname 0.0656 46 H20 -4.5871 -3.6403 -7.5900 H 1 noname 0.1257 47 H21 -3.9959 -5.2868 -7.5900 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 7 1 8 5 8 1 9 6 9 1 10 8 10 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 2 18 14 17 2 19 15 18 3 20 16 19 1 21 16 17 1 22 18 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 3 27 1 31 3 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 14 39 1 43 19 40 1 44 19 41 1 45 19 42 1 46 21 43 1 47 22 44 1 48 24 45 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1