@MOLECULE DB06834 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 0.3013 -4.0475 -2.5184 O.2 1 noname -0.2958 2 C1 0.3235 -2.8038 -2.3941 C.2 1 noname 0.0137 3 N1 -0.2202 -2.0261 -3.3402 N.3 1 noname -0.0725 4 C2 0.9121 -2.2277 -1.2744 C.2 1 noname -0.0042 5 C3 -1.3115 -2.4971 -4.0987 C.3 1 noname 0.0431 6 C4 0.9291 -0.8054 -1.1478 C.2 1 noname 0.0040 7 C5 1.4879 -3.0720 -0.2739 C.2 1 noname -0.0103 8 C6 -1.7374 -1.4225 -5.1011 C.3 1 noname 0.0613 9 C7 -2.4812 -2.8163 -3.1655 C.3 1 noname -0.0444 10 C8 -0.9002 -3.7633 -4.8525 C.3 1 noname -0.0444 11 C9 1.5491 -0.2674 0.0252 C.2 1 noname -0.0066 12 C10 2.1182 -2.5313 0.8889 C.2 1 noname -0.0289 13 O2 -2.1192 -0.2473 -4.4015 O.3 1 noname -0.3943 14 C11 2.1333 -1.1141 0.9980 C.2 1 noname -0.0709 15 C12 1.6812 1.0385 0.5204 C.2 1 noname -0.0011 16 N2 2.6583 -0.3729 1.9855 N.3 1 noname -0.0708 17 C13 1.0857 2.2512 0.0955 C.2 1 noname -0.0894 18 C14 2.4145 0.9224 1.7103 C.2 1 noname -0.0970 19 C15 3.3452 -0.8646 3.1145 C.3 1 noname -0.0684 20 N3 1.4722 3.4879 0.5049 N.3 1 noname -0.0231 21 C16 -0.0657 2.3303 -0.7055 C.2 1 noname -0.0131 22 C17 0.5894 4.3729 0.0089 C.2 1 noname 0.0599 23 C18 -0.3426 3.6872 -0.7864 C.2 1 noname -0.0059 24 N4 0.5076 5.7355 0.1635 N.2 1 noname -0.2561 25 C19 -1.3568 4.3976 -1.4832 C.2 1 noname -0.0333 26 C20 -0.4772 6.4632 -0.4663 C.2 1 noname -0.0085 27 C21 -1.4217 5.8060 -1.3210 C.2 1 noname -0.0561 28 H1 0.1817 -1.1098 -3.4780 H 1 noname 0.1320 29 H2 0.4899 -0.1614 -1.9097 H 1 noname 0.0637 30 H3 1.4452 -4.1538 -0.4007 H 1 noname 0.0631 31 H4 -0.8622 -1.1410 -5.6866 H 1 noname 0.0582 32 H5 -2.6409 -1.7684 -5.6034 H 1 noname 0.0582 33 H6 -2.1543 -2.7271 -2.1295 H 1 noname 0.0250 34 H7 -3.2957 -2.1161 -3.3511 H 1 noname 0.0250 35 H8 -2.8270 -3.8332 -3.3511 H 1 noname 0.0250 36 H9 -0.6460 -4.5456 -4.1372 H 1 noname 0.0250 37 H10 -1.7271 -4.0983 -5.4786 H 1 noname 0.0250 38 H11 -0.0342 -3.5483 -5.4786 H 1 noname 0.0250 39 H12 2.5645 -3.1672 1.6535 H 1 noname 0.0642 40 H13 -2.0675 -0.4065 -3.4563 H 1 noname 0.2101 41 H14 2.7543 1.7408 2.3451 H 1 noname 0.0798 42 H15 3.3359 -1.9545 3.0992 H 1 noname 0.0436 43 H16 4.3756 -0.5097 3.0958 H 1 noname 0.0436 44 H17 2.8550 -0.5097 4.0211 H 1 noname 0.0436 45 H18 2.2743 3.7102 1.0769 H 1 noname 0.1543 46 H19 -0.6240 1.5146 -1.1651 H 1 noname 0.0650 47 H20 -2.0664 3.8759 -2.1254 H 1 noname 0.0630 48 H21 -0.5085 7.5386 -0.2916 H 1 noname 0.0839 49 H22 -2.1877 6.3762 -1.8465 H 1 noname 0.0639 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 11 14 2 14 11 15 1 15 12 14 1 16 14 16 1 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 23 2 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 3 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 10 38 1 42 12 39 1 43 13 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 25 47 1 51 26 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1