@MOLECULE 50315912 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 1.7600 0.0512 0.3120 S.3 1 noname -0.2206 2 C1 0.0073 0.0835 0.3066 C.2 1 noname 0.0047 3 C2 2.0778 1.7805 0.1225 C.2 1 noname 0.0327 4 C3 -1.0144 -0.8768 0.3875 C.2 1 noname 0.0737 5 C4 -0.2881 1.4414 0.1376 C.2 1 noname 0.0867 6 C5 0.7920 2.3343 0.0422 C.2 1 noname 0.0419 7 C6 3.3659 2.4652 0.0639 C.3 1 noname 0.0403 8 N1 -2.2786 -0.4118 0.3431 N.2 1 noname -0.2276 9 N2 -0.8600 -2.2174 0.3888 N.3 1 noname -0.0828 10 N3 -1.5752 1.8178 0.0712 N.2 1 noname -0.2364 11 C7 0.5860 3.7691 -0.1321 C.3 1 noname 0.0207 12 N4 4.0772 2.2316 1.2587 N.3 1 noname -0.0697 13 C8 -2.5855 0.9102 0.1835 C.2 1 noname 0.0803 14 C9 -0.6196 -2.9499 1.6120 C.3 1 noname 0.0282 15 C10 -1.0984 -2.8719 -0.8729 C.3 1 noname 0.0282 16 C11 5.2942 2.7659 1.4294 C.2 1 noname 0.0409 17 C12 3.5079 1.4359 2.2740 C.3 1 noname -0.0054 18 C13 -3.9378 1.3214 0.1216 C.2 1 noname 0.0076 19 C14 -1.4327 -4.2854 1.6592 C.3 1 noname 0.0599 20 C15 -2.3234 -3.8091 -0.6839 C.3 1 noname 0.0599 21 O1 5.5830 3.8511 0.8803 O.2 1 noname -0.2963 22 C16 6.2828 2.0805 2.2567 C.3 1 noname 0.0097 23 C17 -4.2937 2.6911 -0.0556 C.2 1 noname 0.0471 24 C18 -5.0219 0.4012 0.2356 C.2 1 noname 0.0471 25 O2 -2.4518 -4.4481 0.6257 O.3 1 noname -0.3786 26 N5 -5.5973 3.0750 -0.1078 N.2 1 noname -0.2252 27 N6 -6.3121 0.8295 0.1778 N.2 1 noname -0.2252 28 C19 -6.6171 2.1599 0.0070 C.2 1 noname 0.0970 29 N7 -7.8948 2.5600 -0.0468 N.3 1 noname -0.0784 30 H1 3.9469 1.9983 -0.7315 H 1 noname 0.0494 31 H2 3.1644 3.5360 0.0349 H 1 noname 0.0494 32 H3 0.5173 4.2476 0.8449 H 1 noname 0.0281 33 H4 1.4244 4.1920 -0.6856 H 1 noname 0.0281 34 H5 -0.3375 3.9390 -0.6856 H 1 noname 0.0281 35 H6 0.4390 -3.2077 1.5791 H 1 noname 0.0459 36 H7 -0.9987 -2.3032 2.4033 H 1 noname 0.0459 37 H8 -1.3726 -2.0829 -1.5732 H 1 noname 0.0459 38 H9 -0.2191 -3.4875 -1.0624 H 1 noname 0.0459 39 H10 3.6448 0.3825 2.0298 H 1 noname 0.0399 40 H11 3.9956 1.6551 3.2239 H 1 noname 0.0399 41 H12 2.4431 1.6551 2.3533 H 1 noname 0.0399 42 H13 -0.7255 -5.0909 1.4612 H 1 noname 0.0580 43 H14 -2.0002 -4.2749 2.5897 H 1 noname 0.0580 44 H15 -3.2100 -3.1796 -0.7599 H 1 noname 0.0580 45 H16 -2.1857 -4.6422 -1.3732 H 1 noname 0.0580 46 H17 6.0503 2.2417 3.3093 H 1 noname 0.0324 47 H18 6.2611 1.0127 2.0392 H 1 noname 0.0324 48 H19 7.2752 2.4755 2.0392 H 1 noname 0.0324 49 H20 -3.5413 3.4735 -0.1548 H 1 noname 0.0848 50 H21 -4.8584 -0.6679 0.3718 H 1 noname 0.0848 51 H22 -8.1150 3.5455 -0.0671 H 1 noname 0.1273 52 H23 -8.6377 1.8760 -0.0671 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 9 14 1 15 9 15 1 16 10 13 1 17 12 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 15 20 1 22 16 21 2 23 16 22 1 24 18 23 2 25 18 24 1 26 19 25 1 27 20 25 1 28 23 26 1 29 24 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 7 30 1 34 7 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 17 40 1 44 17 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1