@MOLECULE 222608 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 4.9474 3.1193 7.3371 S.3 1 noname -0.1605 2 C1 4.1524 2.2082 6.0884 C.2 1 noname 0.1055 3 C2 4.7639 2.0232 8.7111 C.2 1 noname 0.0503 4 N1 3.8415 1.0434 6.7255 N.2 1 noname -0.2001 5 N2 3.8999 2.6351 4.8231 N.3 1 noname -0.0796 6 C3 4.1707 0.9250 8.0631 C.2 1 noname 0.0377 7 C4 3.2577 1.7188 3.9825 C.2 1 noname 0.1294 8 O1 3.2395 0.4984 4.2526 O.2 1 noname -0.2524 9 N3 2.6287 2.2188 2.8151 N.3 1 noname -0.1226 10 C5 2.0112 1.4474 1.8927 C.2 1 noname -0.0050 11 C6 1.9505 2.0224 0.5822 C.2 1 noname -0.0221 12 C7 1.5442 0.1191 2.1818 C.2 1 noname -0.0221 13 C8 1.4850 1.2189 -0.4927 C.2 1 noname -0.0136 14 C9 1.0855 -0.6642 1.1121 C.2 1 noname -0.0136 15 C10 1.0722 -0.1266 -0.2204 C.2 1 noname -0.0183 16 C11 0.5861 -0.9835 -1.2403 C.2 1 noname 0.0538 17 N4 0.2106 -2.2635 -0.9429 N.2 1 noname -0.2229 18 N5 0.4258 -0.5797 -2.5404 N.2 1 noname -0.2476 19 C12 -0.3238 -3.1175 -1.8499 C.2 1 noname 0.0687 20 C13 -0.0703 -1.3875 -3.5220 C.2 1 noname 0.0402 21 N6 -0.7667 -4.2939 -1.3339 N.3 1 noname -0.0809 22 C14 -0.4689 -2.7100 -3.2053 C.2 1 noname 0.0397 23 C15 0.0745 -5.4750 -1.3595 C.3 1 noname 0.0282 24 C16 -2.0075 -4.2501 -0.5879 C.3 1 noname 0.0282 25 O2 -0.9628 -3.5437 -4.1453 O.3 1 noname -0.2606 26 C17 0.0043 -6.2888 -0.0248 C.3 1 noname 0.0599 27 C18 -1.6943 -4.6106 0.8965 C.3 1 noname 0.0599 28 C19 -2.3739 -3.3998 -4.2112 C.3 1 noname 0.0425 29 O3 -0.5894 -5.5553 1.0952 O.3 1 noname -0.3786 30 H1 4.9803 2.0243 9.7794 H 1 noname 0.0756 31 H2 4.1691 3.5633 4.5297 H 1 noname 0.1409 32 H3 3.9686 -0.0068 8.5913 H 1 noname 0.0848 33 H4 2.6197 3.2106 2.6241 H 1 noname 0.1385 34 H5 2.2536 3.0544 0.4057 H 1 noname 0.0639 35 H6 1.5380 -0.2866 3.1934 H 1 noname 0.0639 36 H7 1.4455 1.6254 -1.5032 H 1 noname 0.0630 37 H8 0.7433 -1.6791 1.3141 H 1 noname 0.0630 38 H9 -0.1464 -0.9867 -4.5327 H 1 noname 0.0869 39 H10 -0.3486 -6.0990 -2.1467 H 1 noname 0.0459 40 H11 1.0895 -5.0897 -1.4557 H 1 noname 0.0459 41 H12 -2.3398 -3.2127 -0.6250 H 1 noname 0.0459 42 H13 -2.6335 -5.0383 -1.0063 H 1 noname 0.0459 43 H14 -0.6763 -7.1230 -0.1953 H 1 noname 0.0580 44 H15 1.0312 -6.4783 0.2876 H 1 noname 0.0580 45 H16 -1.3530 -3.6932 1.3760 H 1 noname 0.0580 46 H17 -2.5686 -5.1346 1.2825 H 1 noname 0.0580 47 H18 -2.7825 -3.3582 -3.2015 H 1 noname 0.0535 48 H19 -2.6210 -2.4801 -4.7413 H 1 noname 0.0535 49 H20 -2.8015 -4.2508 -4.7413 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 22 1 25 21 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 29 1 33 3 30 1 34 5 31 1 35 6 32 1 36 9 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 20 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1