@MOLECULE DB00799 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 1.3573 -0.5902 0.6957 S.3 1 noname -0.1203 2 C1 0.0107 0.5508 0.8908 C.2 1 noname -0.0333 3 C2 1.5273 -0.9512 -1.0958 C.3 1 noname -0.0011 4 C3 -0.8433 0.8716 -0.2227 C.2 1 noname -0.0266 5 C4 -0.2266 1.0855 2.1894 C.2 1 noname -0.0340 6 C5 0.1441 -0.9827 -1.7706 C.3 1 noname -0.0345 7 C6 -1.9205 1.7820 -0.0479 C.2 1 noname -0.0333 8 C7 -0.6970 0.3081 -1.5876 C.3 1 noname 0.0246 9 C8 -1.3374 1.9582 2.3564 C.2 1 noname -0.0391 10 C9 -2.1612 2.3099 1.2498 C.2 1 noname -0.0222 11 C10 -0.1790 1.3928 -2.5343 C.3 1 noname -0.0557 12 C11 -2.0987 0.0839 -2.1584 C.3 1 noname -0.0557 13 C12 -3.1576 3.1324 1.4253 C.1 1 noname -0.0232 14 C13 -4.0647 3.8823 1.5843 C.1 1 noname 0.0049 15 C14 -5.0352 4.7031 1.7432 C.2 1 noname 0.0554 16 N1 -6.0431 4.3910 2.6374 N.2 1 noname -0.2221 17 C15 -5.0484 5.9129 0.9948 C.2 1 noname 0.0088 18 C16 -7.1204 5.2264 2.8611 C.2 1 noname 0.0538 19 C17 -6.1524 6.7957 1.2073 C.2 1 noname 0.0185 20 C18 -7.1879 6.4590 2.1360 C.2 1 noname 0.0206 21 C19 -8.2561 7.3262 2.3334 C.2 1 noname 0.0939 22 O1 -8.3132 8.4019 1.6994 O.2 1 noname -0.2567 23 O2 -9.2319 7.0067 3.2100 O.3 1 noname -0.2067 24 C20 -10.3231 7.8926 3.4117 C.3 1 noname 0.0539 25 C21 -11.2789 7.2970 4.4473 C.3 1 noname -0.0409 26 H1 2.0300 -0.1194 -1.5893 H 1 noname 0.0384 27 H2 1.8966 -1.9680 -1.2294 H 1 noname 0.0384 28 H3 0.4215 0.8347 3.0292 H 1 noname 0.0634 29 H4 0.3433 -1.0580 -2.8395 H 1 noname 0.0284 30 H5 -0.4098 -1.7722 -1.2625 H 1 noname 0.0284 31 H6 -2.5485 2.0693 -0.8912 H 1 noname 0.0639 32 H7 -1.5598 2.3622 3.3440 H 1 noname 0.0636 33 H8 0.2180 2.2241 -1.9517 H 1 noname 0.0239 34 H9 0.6101 0.9799 -3.1627 H 1 noname 0.0239 35 H10 -0.9961 1.7470 -3.1627 H 1 noname 0.0239 36 H11 -2.8101 -0.0299 -1.3405 H 1 noname 0.0239 37 H12 -2.3828 0.9397 -2.7707 H 1 noname 0.0239 38 H13 -2.1017 -0.8179 -2.7707 H 1 noname 0.0239 39 H14 -4.2505 6.1522 0.2918 H 1 noname 0.0652 40 H15 -7.8841 4.9262 3.5786 H 1 noname 0.0848 41 H16 -6.2052 7.7344 0.6560 H 1 noname 0.0632 42 H17 -9.8882 8.7980 3.8350 H 1 noname 0.0570 43 H18 -10.8446 7.9341 2.4554 H 1 noname 0.0570 44 H19 -10.9155 7.5234 5.4497 H 1 noname 0.0254 45 H20 -12.2718 7.7269 4.3150 H 1 noname 0.0254 46 H21 -11.3304 6.2163 4.3150 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 8 1 10 7 10 2 11 8 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 13 14 3 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 24 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 11 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 12 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1