@MOLECULE DB07029 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.0135 11.7315 18.4146 O.3 1 noname -0.2433 2 C1 0.2077 10.4235 18.1868 C.2 1 noname 0.0428 3 C2 -0.3139 11.7010 19.8151 C.3 1 noname 0.1587 4 C3 -0.2521 9.6341 19.2558 C.2 1 noname 0.0258 5 C4 0.7190 9.8415 17.0034 C.2 1 noname 0.0209 6 O2 -0.8021 10.4082 20.2113 O.3 1 noname -0.2467 7 C5 -0.1986 8.2141 19.2610 C.2 1 noname -0.0059 8 C6 0.7013 8.4139 16.9695 C.2 1 noname 0.0048 9 C7 0.2881 7.6073 18.0774 C.2 1 noname -0.0203 10 O3 0.9502 7.7823 15.7760 O.3 1 noname -0.1751 11 C8 -0.1386 7.6942 14.8952 C.2 1 noname 0.0840 12 N1 0.1795 7.2198 13.6553 N.2 1 noname -0.1680 13 C9 -1.5187 7.9726 15.2082 C.2 1 noname 0.0208 14 C10 -0.8013 7.0142 12.7234 C.2 1 noname 0.1297 15 C11 -2.4930 7.8306 14.2076 C.2 1 noname 0.0352 16 O4 -0.5606 6.2367 11.6448 O.3 1 noname -0.1552 17 N2 -2.0964 7.3583 13.0055 N.2 1 noname -0.2083 18 C12 -3.8880 8.1814 14.4575 C.3 1 noname 0.0380 19 C13 -0.7333 4.8721 11.8725 C.2 1 noname -0.0197 20 C14 -0.4502 4.1526 10.6769 C.2 1 noname -0.0173 21 C15 -1.0768 4.2012 13.0972 C.2 1 noname -0.0173 22 C16 -0.5331 2.7396 10.6907 C.2 1 noname -0.0409 23 C17 -1.1390 2.7910 13.1160 C.2 1 noname -0.0409 24 C18 -0.9097 2.0502 11.9050 C.2 1 noname -0.0238 25 N3 -1.1750 0.6904 11.8491 N.3 1 noname -0.0286 26 C19 -0.3674 -0.2784 11.3777 C.2 1 noname -0.0398 27 C20 -2.3841 0.1340 12.1104 C.2 1 noname -0.0621 28 N4 -1.0809 -1.4041 11.2135 N.2 1 noname -0.2393 29 C21 -2.3259 -1.1665 11.6448 C.2 1 noname 0.0112 30 H1 0.6218 11.8538 20.3529 H 1 noname 0.0892 31 H2 -1.1415 12.3970 19.9526 H 1 noname 0.0892 32 H3 1.0979 10.4470 16.1800 H 1 noname 0.0679 33 H4 -0.5127 7.6248 20.1225 H 1 noname 0.0652 34 H5 0.3447 6.5203 18.0191 H 1 noname 0.0651 35 H6 -1.8263 8.2915 16.2041 H 1 noname 0.0686 36 H7 -4.0646 8.2258 15.5322 H 1 noname 0.0295 37 H8 -4.1034 9.1533 14.0135 H 1 noname 0.0295 38 H9 -4.5375 7.4271 14.0135 H 1 noname 0.0295 39 H10 -0.1734 4.6771 9.7623 H 1 noname 0.0650 40 H11 -1.2894 4.7600 14.0086 H 1 noname 0.0650 41 H12 -0.3097 2.1887 9.7771 H 1 noname 0.0643 42 H13 -1.3611 2.2809 14.0533 H 1 noname 0.0643 43 H14 0.6956 -0.1688 11.1631 H 1 noname 0.1018 44 H15 -3.2265 0.6288 12.5936 H 1 noname 0.0812 45 H16 -3.1377 -1.8936 11.6214 H 1 noname 0.0853 @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 6 1 8 5 8 2 9 7 9 2 10 8 10 1 11 8 9 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 18 1 20 15 17 1 21 16 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 3 30 1 35 3 31 1 36 5 32 1 37 7 33 1 38 9 34 1 39 13 35 1 40 18 36 1 41 18 37 1 42 18 38 1 43 20 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 26 43 1 48 27 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1