@MOLECULE DB02427 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 4.2200 3.2163 -2.6674 O.3 1 noname -0.2773 2 C1 5.2316 2.6717 -1.9584 C.2 1 noname -0.0035 3 C2 4.5896 4.5189 -3.0953 C.3 1 noname 0.0423 4 C3 5.2925 2.8541 -0.5818 C.2 1 noname -0.0080 5 C4 6.2122 1.9285 -2.6051 C.2 1 noname -0.0180 6 C5 6.3340 2.2934 0.1482 C.2 1 noname -0.0117 7 C6 4.2625 3.6348 0.0974 C.3 1 noname 0.0305 8 C7 7.2538 1.3678 -1.8751 C.2 1 noname -0.0196 9 C8 7.3147 1.5502 -0.4984 C.2 1 noname -0.0097 10 N1 4.5396 3.6772 1.4793 N.3 1 noname -0.1333 11 O2 8.3262 1.0056 0.2106 O.3 1 noname -0.2791 12 C9 3.5943 4.3936 2.1026 C.2 1 noname -0.0187 13 C10 5.7983 4.2773 1.6880 C.3 1 noname -0.0081 14 C11 9.4051 1.9263 0.2798 C.3 1 noname 0.0423 15 C12 2.4337 3.7325 2.5912 C.2 1 noname -0.0204 16 C13 3.7794 5.8098 2.2601 C.2 1 noname -0.0249 17 C14 1.4627 4.5305 3.2427 C.2 1 noname -0.0640 18 C15 2.7976 6.6156 2.9185 C.2 1 noname -0.0055 19 C16 0.2930 3.9294 3.7468 C.2 1 noname 0.0173 20 C17 1.6301 5.9551 3.4109 C.2 1 noname 0.0262 21 N2 -0.6246 4.7186 4.3688 N.2 1 noname -0.2670 22 N3 0.0886 2.6115 3.6171 N.3 1 noname -0.1163 23 N4 0.6638 6.6811 4.0470 N.2 1 noname -0.2755 24 C18 -0.4546 6.0681 4.5222 C.2 1 noname 0.0540 25 N5 -1.3959 6.7907 5.1445 N.3 1 noname -0.0842 26 H1 4.7687 5.1501 -2.2249 H 1 noname 0.0535 27 H2 5.4981 4.4603 -3.6948 H 1 noname 0.0535 28 H3 3.7857 4.9461 -3.6948 H 1 noname 0.0535 29 H4 6.1645 1.7855 -3.6846 H 1 noname 0.0651 30 H5 6.3818 2.4365 1.2277 H 1 noname 0.0654 31 H6 4.3433 4.6613 -0.2601 H 1 noname 0.0486 32 H7 3.3221 3.0937 -0.0072 H 1 noname 0.0486 33 H8 8.0227 0.7850 -2.3821 H 1 noname 0.0651 34 H9 5.9853 4.3665 2.7581 H 1 noname 0.0398 35 H10 6.5744 3.6614 1.2336 H 1 noname 0.0398 36 H11 5.8083 5.2681 1.2336 H 1 noname 0.0398 37 H12 9.6430 2.1293 1.3239 H 1 noname 0.0535 38 H13 10.2779 1.5011 -0.2157 H 1 noname 0.0535 39 H14 9.1225 2.8551 -0.2157 H 1 noname 0.0535 40 H15 2.2942 2.6582 2.4713 H 1 noname 0.0647 41 H16 4.6822 6.2820 1.8725 H 1 noname 0.0640 42 H17 2.9338 7.6902 3.0403 H 1 noname 0.0646 43 H18 -0.8528 2.2488 3.5683 H 1 noname 0.1258 44 H19 0.8759 1.9807 3.5683 H 1 noname 0.1258 45 H20 -1.2180 7.7569 5.3791 H 1 noname 0.1273 46 H21 -2.2833 6.3693 5.3791 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 2 25 21 24 2 26 23 24 1 27 24 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 18 42 1 45 22 43 1 46 22 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1