@MOLECULE 178310 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5532 -1.0553 2.1676 O.2 1 noname -0.2897 2 C1 -1.2806 -0.8463 0.9657 C.2 1 noname 0.0352 3 N1 -1.8345 -1.5907 -0.1730 N.3 1 noname -0.0706 4 C2 -0.3558 0.1824 0.4704 C.2 1 noname 0.0431 5 C3 -0.9605 -2.7066 -0.5949 C.3 1 noname 0.0323 6 C4 0.8657 -0.2548 -0.1291 C.2 1 noname 0.1076 7 C5 -0.6599 1.5851 0.5266 C.2 1 noname 0.0743 8 C6 0.3697 -2.2667 -1.2648 C.3 1 noname 0.0840 9 O2 1.2200 -1.5714 -0.3253 O.3 1 noname -0.2254 10 N2 1.7681 0.6651 -0.5434 N.2 1 noname -0.2061 11 N3 0.3187 2.3856 0.0560 N.2 1 noname -0.2345 12 C7 -1.8207 2.3133 0.9798 C.2 1 noname -0.0310 13 C8 1.1022 -3.4981 -1.8012 C.3 1 noname -0.0342 14 C9 0.0119 -1.2736 -2.3724 C.3 1 noname -0.0342 15 C10 1.5104 2.0001 -0.4316 C.2 1 noname 0.1040 16 C11 -1.8761 3.7608 0.9898 C.2 1 noname 0.0233 17 C12 -3.0195 1.6477 1.4344 C.2 1 noname -0.0135 18 N4 2.3937 2.9874 -0.7555 N.3 1 noname -0.0531 19 N5 -3.0099 4.3971 1.4167 N.2 1 noname -0.2610 20 C13 -4.1891 2.3082 1.8772 C.2 1 noname -0.0285 21 C14 2.9686 3.0724 -2.0844 C.3 1 noname 0.0296 22 C15 2.5820 4.0778 0.1815 C.3 1 noname 0.0296 23 C16 -4.1355 3.7255 1.8508 C.2 1 noname 0.0352 24 C17 3.0244 4.5538 -2.6435 C.3 1 noname 0.0600 25 C18 2.0033 5.3798 -0.4522 C.3 1 noname 0.0600 26 N6 -5.2016 4.4286 2.2566 N.3 1 noname -0.1180 27 O3 2.2340 5.5544 -1.8893 O.3 1 noname -0.3786 28 H1 -2.7137 -1.3620 -0.6144 H 1 noname 0.1314 29 H2 -0.6903 -3.2126 0.3321 H 1 noname 0.0463 30 H3 -1.5337 -3.2346 -1.3569 H 1 noname 0.0463 31 H4 1.4604 -4.1002 -0.9661 H 1 noname 0.0260 32 H5 0.4192 -4.0908 -2.4097 H 1 noname 0.0260 33 H6 1.9490 -3.1807 -2.4097 H 1 noname 0.0260 34 H7 -0.2780 -1.8196 -3.2701 H 1 noname 0.0260 35 H8 -0.8174 -0.6469 -2.0445 H 1 noname 0.0260 36 H9 0.8764 -0.6469 -2.5916 H 1 noname 0.0260 37 H10 -1.0439 4.3868 0.6679 H 1 noname 0.0847 38 H11 -3.0435 0.5580 1.4442 H 1 noname 0.0631 39 H12 -5.0704 1.7630 2.2152 H 1 noname 0.0656 40 H13 3.9952 2.7290 -1.9564 H 1 noname 0.0459 41 H14 2.2795 2.5081 -2.7128 H 1 noname 0.0459 42 H15 1.9782 3.8261 1.0533 H 1 noname 0.0459 43 H16 3.6606 4.1984 0.2819 H 1 noname 0.0459 44 H17 4.0546 4.8926 -2.5341 H 1 noname 0.0580 45 H18 2.5584 4.5358 -3.6287 H 1 noname 0.0580 46 H19 0.9189 5.3136 -0.3637 H 1 noname 0.0580 47 H20 2.5376 6.2125 0.0053 H 1 noname 0.0580 48 H21 -5.1218 5.4237 2.4095 H 1 noname 0.1257 49 H22 -6.0849 3.9634 2.4095 H 1 noname 0.1257 @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 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 8 14 1 14 8 9 1 15 10 15 2 16 11 15 1 17 12 16 2 18 12 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 19 23 2 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 27 1 31 3 28 1 32 5 29 1 33 5 30 1 34 13 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1