@MOLECULE DB01618 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3092 -0.9969 1.4417 O.2 1 noname -0.2940 2 C1 -1.1951 -0.8118 0.9059 C.2 1 noname 0.1046 3 C2 -0.7226 0.4533 0.2929 C.2 1 noname -0.0081 4 C3 -0.0650 -1.8651 0.7658 C.3 1 noname 0.0355 5 C4 0.1162 0.5119 -0.8261 C.2 1 noname -0.0726 6 C5 -0.9609 1.7517 0.7253 C.2 1 noname -0.0277 7 C6 0.2836 -2.0473 -0.7587 C.3 1 noname -0.0366 8 C7 -0.4076 -3.1573 1.5572 C.3 1 noname 0.0085 9 N1 0.3469 1.8075 -1.1059 N.3 1 noname -0.0572 10 C8 0.7113 -0.7069 -1.4641 C.3 1 noname -0.0132 11 C9 -0.2888 2.5689 -0.1774 C.2 1 noname -0.1196 12 C10 -1.7490 2.1695 1.8811 C.3 1 noname 0.0156 13 N2 -0.6371 -3.0065 3.0128 N.3 1 noname -0.2980 14 C11 -0.2692 4.0282 -0.1337 C.3 1 noname 0.0047 15 C12 -0.8434 2.2570 3.1112 C.3 1 noname -0.0612 16 C13 -1.5156 -4.1186 3.5174 C.3 1 noname 0.0219 17 C14 0.5382 -2.4956 3.8116 C.3 1 noname 0.0219 18 C15 -1.0762 -4.7532 4.8830 C.3 1 noname 0.0595 19 C16 1.1890 -3.6231 4.6727 C.3 1 noname 0.0595 20 O2 0.2414 -4.4131 5.4310 O.3 1 noname -0.3786 21 H1 0.8502 -1.5223 1.2486 H 1 noname 0.0400 22 H2 1.1595 -2.6952 -0.7905 H 1 noname 0.0278 23 H3 -0.6422 -2.3583 -1.2427 H 1 noname 0.0278 24 H4 -1.3652 -3.5054 1.1700 H 1 noname 0.0438 25 H5 0.4725 -3.7968 1.4899 H 1 noname 0.0438 26 H6 0.9009 2.1489 -1.8784 H 1 noname 0.1521 27 H7 0.2941 -0.7317 -2.4708 H 1 noname 0.0329 28 H8 1.7871 -0.6038 -1.3224 H 1 noname 0.0329 29 H9 -2.0984 3.1774 1.6572 H 1 noname 0.0314 30 H10 -2.4685 1.3701 2.0582 H 1 noname 0.0314 31 H11 -0.2648 4.3606 0.9043 H 1 noname 0.0293 32 H12 0.6258 4.3947 -0.6365 H 1 noname 0.0293 33 H13 -1.1541 4.4186 -0.6365 H 1 noname 0.0293 34 H14 -0.5935 1.2518 3.4507 H 1 noname 0.0234 35 H15 0.0709 2.7908 2.8520 H 1 noname 0.0234 36 H16 -1.3625 2.7908 3.9073 H 1 noname 0.0234 37 H17 -2.4826 -3.6479 3.6950 H 1 noname 0.0454 38 H18 -1.4219 -4.9058 2.7693 H 1 noname 0.0454 39 H19 1.2826 -2.1892 3.0767 H 1 noname 0.0454 40 H20 0.1259 -1.7646 4.5071 H 1 noname 0.0454 41 H21 -1.7663 -4.3666 5.6329 H 1 noname 0.0579 42 H22 -1.0053 -5.8269 4.7095 H 1 noname 0.0579 43 H23 1.6411 -4.3352 3.9822 H 1 noname 0.0579 44 H24 1.8013 -3.1360 5.4315 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 7 10 1 13 8 13 1 14 9 11 1 15 11 14 1 16 12 15 1 17 13 16 1 18 13 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 20 1 23 4 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 12 29 1 32 12 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 @SUBSTRUCTURE 1 noname 1