@MOLECULE 50396313 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.7687 0.5221 -6.4525 O.2 1 noname -0.2760 2 C1 1.1010 0.3012 -5.4191 C.2 1 noname 0.1334 3 N1 1.7139 0.2184 -4.2304 N.3 1 noname -0.1117 4 C2 -0.3466 0.1332 -5.5074 C.3 1 noname 0.0099 5 C3 0.9982 -0.0184 -3.1226 C.2 1 noname 0.0550 6 N2 -0.1579 -0.7570 -3.1981 N.2 1 noname -0.2187 7 C4 1.4368 0.4953 -1.8706 C.2 1 noname 0.0251 8 C5 -0.9757 -1.0433 -2.1342 C.2 1 noname 0.0665 9 C6 0.6147 0.1826 -0.7466 C.2 1 noname 0.0454 10 N3 -0.5476 -0.5454 -0.9272 N.2 1 noname -0.2277 11 C7 -2.2058 -1.8173 -2.2739 C.3 1 noname 0.0678 12 C8 0.9454 0.6091 0.5892 C.2 1 noname -0.1030 13 N4 0.2158 0.4717 1.7336 N.3 1 noname -0.1148 14 C9 2.1035 1.3027 1.0337 C.2 1 noname 0.0612 15 C10 0.9085 1.0663 2.7609 C.2 1 noname 0.0105 16 C11 -1.0166 -0.1275 1.9518 C.2 1 noname -0.0802 17 N5 2.0668 1.5608 2.3475 N.2 1 noname -0.1958 18 N6 3.0881 1.8929 0.3335 N.3 1 noname 0.0453 19 C12 0.4621 1.1285 4.1051 C.2 1 noname 0.0087 20 C13 -1.5280 -0.1403 3.2805 C.2 1 noname -0.0399 21 C14 2.9550 3.1883 -0.0814 C.2 1 noname 0.0440 22 C15 -0.7845 0.4814 4.3314 C.2 1 noname -0.0021 23 N7 3.9061 3.8401 -0.7593 N.2 1 noname -0.3405 24 C16 1.8716 4.0542 0.0420 C.2 1 noname 0.0212 25 N8 3.4944 5.0291 -1.0501 N.3 1 noname -0.0510 26 C17 2.2495 5.2246 -0.5885 C.2 1 noname -0.0687 27 C18 4.2487 5.9893 -1.7552 C.3 1 noname -0.0428 28 H1 2.7153 0.3346 -4.1694 H 1 noname 0.1386 29 H2 -0.7685 0.0843 -4.5035 H 1 noname 0.0324 30 H3 -0.7786 0.9790 -6.0422 H 1 noname 0.0324 31 H4 -0.5735 -0.7891 -6.0422 H 1 noname 0.0324 32 H5 2.3451 1.0908 -1.7784 H 1 noname 0.0679 33 H6 -2.5951 -2.0623 -1.2857 H 1 noname 0.0312 34 H7 -2.9443 -1.2305 -2.8201 H 1 noname 0.0312 35 H8 -1.9963 -2.7370 -2.8201 H 1 noname 0.0312 36 H9 -1.5592 -0.5689 1.1159 H 1 noname 0.0796 37 H10 3.9231 1.3662 0.1204 H 1 noname 0.1373 38 H11 1.0260 1.6283 4.8927 H 1 noname 0.0659 39 H12 -2.4822 -0.6229 3.4918 H 1 noname 0.0636 40 H13 -1.1840 0.4612 5.3454 H 1 noname 0.0624 41 H14 0.9191 3.8557 0.5333 H 1 noname 0.0670 42 H15 1.6685 6.1399 -0.7016 H 1 noname 0.0809 43 H16 4.7605 6.6408 -1.0469 H 1 noname 0.0453 44 H17 4.9842 5.4849 -2.3818 H 1 noname 0.0453 45 H18 3.5844 6.5844 -2.3818 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 17 2 21 16 20 2 22 18 21 1 23 19 22 2 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 26 1 31 3 28 1 32 4 29 1 33 4 30 1 34 4 31 1 35 7 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 22 40 1 44 24 41 1 45 26 42 1 46 27 43 1 47 27 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1