@MOLECULE DB01214 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 -5.8660 4.3665 5.9975 O.2 1 noname -0.2510 2 C1 -4.7443 4.5629 5.4821 C.2 1 noname 0.1562 3 O2 -4.1746 3.6053 4.7199 O.3 1 noname -0.1546 4 C2 -4.0501 5.8279 5.7044 C.3 1 noname 0.0224 5 C3 -2.9631 3.8173 4.1633 C.2 1 noname -0.0249 6 C4 -2.0423 4.6437 4.7967 C.2 1 noname -0.0161 7 C5 -2.6365 3.2093 2.9568 C.2 1 noname -0.0194 8 C6 -0.7949 4.8621 4.2236 C.2 1 noname -0.0337 9 C7 -2.3853 5.2824 6.0640 C.3 1 noname 0.0124 10 C8 -1.3892 3.4276 2.3837 C.2 1 noname -0.0376 11 C9 -3.6037 2.3412 2.2914 C.3 1 noname 0.0112 12 C10 -0.4683 4.2540 3.0171 C.2 1 noname -0.0143 13 C11 0.1723 5.7301 4.8890 C.3 1 noname 0.0095 14 O3 0.7432 4.4661 2.4605 O.3 1 noname -0.2748 15 C12 0.6783 5.5949 1.6014 C.3 1 noname 0.0806 16 C13 2.0514 5.8352 0.9706 C.3 1 noname 0.0904 17 O4 1.9865 6.9640 0.1115 O.3 1 noname -0.3892 18 C14 3.0811 6.0916 2.0728 C.3 1 noname 0.0239 19 N1 4.3932 6.3212 1.4700 N.3 1 noname -0.3118 20 C15 5.3772 6.5662 2.5232 C.3 1 noname 0.0012 21 C16 6.7502 6.8066 1.8923 C.3 1 noname -0.0500 22 C17 4.9641 7.7985 3.3305 C.3 1 noname -0.0500 23 H1 -3.9526 6.0055 6.7755 H 1 noname 0.0336 24 H2 -3.0594 5.7832 5.2519 H 1 noname 0.0336 25 H3 -4.6199 6.6395 5.2519 H 1 noname 0.0336 26 H4 -2.5882 4.5172 6.8133 H 1 noname 0.0280 27 H5 -1.5529 5.9034 6.3950 H 1 noname 0.0280 28 H6 -3.2710 5.9034 5.9299 H 1 noname 0.0280 29 H7 -1.1331 2.9508 1.4376 H 1 noname 0.0653 30 H8 -4.1930 1.8124 3.0406 H 1 noname 0.0280 31 H9 -4.2646 2.9440 1.6685 H 1 noname 0.0280 32 H10 -3.0757 1.6193 1.6685 H 1 noname 0.0280 33 H11 0.0644 5.6333 5.9693 H 1 noname 0.0280 34 H12 1.1817 5.4402 4.5972 H 1 noname 0.0280 35 H13 -0.0072 6.7649 4.5972 H 1 noname 0.0280 36 H14 -0.0141 5.3163 0.8071 H 1 noname 0.0599 37 H15 0.4519 6.4412 2.2499 H 1 noname 0.0599 38 H16 2.3485 5.0016 0.3343 H 1 noname 0.0638 39 H17 1.9405 7.7650 0.6386 H 1 noname 0.2106 40 H18 2.8097 7.0251 2.5657 H 1 noname 0.0455 41 H19 3.1746 5.1749 2.6551 H 1 noname 0.0455 42 H20 4.5894 6.3121 0.4793 H 1 noname 0.1225 43 H21 5.3946 5.6793 3.1565 H 1 noname 0.0459 44 H22 7.4936 6.9367 2.6788 H 1 noname 0.0246 45 H23 7.0210 5.9505 1.2744 H 1 noname 0.0246 46 H24 6.7141 7.7038 1.2744 H 1 noname 0.0246 47 H25 5.0383 7.5770 4.3951 H 1 noname 0.0246 48 H26 5.6236 8.6311 3.0857 H 1 noname 0.0246 49 H27 3.9360 8.0653 3.0857 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 10 12 1 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 16 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 20 22 1 23 4 23 1 24 4 24 1 25 4 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 11 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 15 36 1 37 15 37 1 38 16 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 20 43 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 22 49 1 @SUBSTRUCTURE 1 noname 1