@MOLECULE 73425452 47 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.9296 -2.0455 1.1541 O.2 1 noname -0.2888 2 O2 5.1018 2.3262 2.0600 O.2 1 noname -0.2901 3 O3 1.6574 5.2142 2.8873 O.2 1 noname -0.2935 4 N1 0.9043 -2.1588 -0.0425 N.3 1 noname -0.3062 5 N2 2.9591 -0.0363 0.6146 N.3 1 noname -0.0583 6 N3 3.0740 2.9713 1.2287 N.3 1 noname -0.0683 7 N4 0.6612 4.5098 1.0251 N.3 1 noname -0.0862 8 C1 2.3000 -2.2828 -0.4853 C.3 1 noname 0.0816 9 C2 2.2986 -1.9811 -1.9992 C.3 1 noname -0.0280 10 C3 0.8345 -2.2584 -2.4133 C.3 1 noname -0.0387 11 C4 3.4004 0.6385 1.8370 C.3 1 noname 0.0906 12 C5 0.0887 -2.6700 -1.1332 C.3 1 noname -0.0040 13 C6 3.1163 -1.4153 0.4358 C.2 1 noname 0.0530 14 C7 2.1834 0.5772 2.8422 C.3 1 noname -0.0263 15 C8 2.3988 1.2443 4.2455 C.3 1 noname -0.0451 16 C9 3.9461 2.0438 1.6800 C.2 1 noname 0.0486 17 C10 2.1677 0.6891 -0.3396 C.3 1 noname -0.0048 18 C11 1.1288 1.3159 5.1097 C.3 1 noname -0.0627 19 C12 3.4681 0.5727 5.1199 C.3 1 noname -0.0627 20 C13 3.1200 4.3752 1.2542 C.3 1 noname 0.0764 21 C14 1.7847 4.7427 1.7417 C.2 1 noname 0.0397 22 H1 2.5957 -3.3440 -0.3513 H 1 noname 0.0562 23 H2 2.6149 -0.9664 -2.2488 H 1 noname 0.0288 24 H3 3.0146 -2.6183 -2.5235 H 1 noname 0.0288 25 H4 0.4034 -1.3599 -2.8381 H 1 noname 0.0280 26 H5 0.8149 -3.0377 -3.1725 H 1 noname 0.0280 27 H6 4.2086 0.0589 2.2813 H 1 noname 0.0568 28 H7 -0.8853 -2.2092 -1.0694 H 1 noname 0.0428 29 H8 -0.0141 -3.7477 -1.0607 H 1 noname 0.0428 30 H9 0.7677 -2.7398 0.7810 H 1 noname 0.1229 31 H10 1.8798 -0.4797 2.9542 H 1 noname 0.0290 32 H11 1.3323 1.0791 2.3642 H 1 noname 0.0290 33 H12 2.7154 2.2708 4.0792 H 1 noname 0.0298 34 H13 2.8552 1.2159 -1.0174 H 1 noname 0.0399 35 H14 1.5577 -0.0097 -0.9120 H 1 noname 0.0399 36 H15 1.5845 1.4599 0.1642 H 1 noname 0.0399 37 H16 1.3639 1.7903 6.0625 H 1 noname 0.0233 38 H17 0.3687 1.9000 4.5908 H 1 noname 0.0233 39 H18 0.7535 0.3083 5.2884 H 1 noname 0.0233 40 H19 3.5464 1.1024 6.0693 H 1 noname 0.0233 41 H20 3.1878 -0.4644 5.3044 H 1 noname 0.0233 42 H21 4.4291 0.6034 4.6064 H 1 noname 0.0233 43 H22 2.2567 2.6203 0.8559 H 1 noname 0.1316 44 H23 3.2533 4.7529 0.2405 H 1 noname 0.0529 45 H24 3.9483 4.6596 1.9031 H 1 noname 0.0529 46 H25 0.7202 4.1004 0.1511 H 1 noname 0.1271 47 H26 -0.2087 4.7362 1.3896 H 1 noname 0.1271 @BOND 1 1 13 2 2 2 16 2 3 3 21 2 4 4 8 1 5 4 12 1 6 4 30 1 7 11 5 1 8 5 13 1 9 5 17 1 10 6 16 1 11 6 20 1 12 6 43 1 13 7 21 1 14 7 46 1 15 7 47 1 16 8 9 1 17 8 13 1 18 8 22 1 19 9 10 1 20 9 23 1 21 9 24 1 22 10 12 1 23 10 25 1 24 10 26 1 25 11 14 1 26 11 16 1 27 11 27 1 28 12 28 1 29 12 29 1 30 14 15 1 31 14 31 1 32 14 32 1 33 15 18 1 34 15 19 1 35 15 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 21 1 46 20 44 1 47 20 45 1 @SUBSTRUCTURE 1 noname 1