@MOLECULE 143045 49 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.4076 -0.1143 -0.1933 O.3 1 noname -0.3534 2 C1 1.8525 1.1720 -0.2244 C.2 1 noname 0.1319 3 C2 0.0720 -0.0670 -0.0257 C.2 1 noname 0.0331 4 N1 0.8332 2.0420 -0.0798 N.2 1 noname -0.2002 5 N2 3.1355 1.5266 -0.3784 N.3 1 noname -0.0643 6 C3 -0.2613 1.2933 0.0479 C.2 1 noname 0.0475 7 C4 -0.8566 -1.1340 0.0749 C.2 1 noname 0.0063 8 C5 -1.5948 1.6936 0.2303 C.2 1 noname 0.0236 9 C6 -2.2018 -0.7171 0.2577 C.2 1 noname -0.0132 10 C7 -2.5988 0.6703 0.3292 C.2 1 noname -0.0095 11 C8 -3.9867 1.0144 0.4829 C.2 1 noname 0.0234 12 N3 -4.9327 0.0182 0.4325 N.2 1 noname -0.2262 13 C9 -4.4341 2.3688 0.6528 C.2 1 noname -0.0039 14 C10 -6.2729 0.2455 0.4895 C.2 1 noname 0.0248 15 C11 -5.7951 2.6593 0.7448 C.2 1 noname -0.0025 16 C12 -6.7029 1.5937 0.6845 C.2 1 noname -0.0055 17 C13 -7.2310 -0.7450 0.2438 C.2 1 noname -0.0043 18 N4 -8.0195 1.9071 0.7999 N.2 1 noname -0.2393 19 C14 -8.5828 -0.3145 0.1257 C.2 1 noname 0.0155 20 C15 -8.9780 0.9878 0.5508 C.2 1 noname -0.0032 21 N5 -9.3760 -0.9458 -0.7723 N.3 1 noname -0.1211 22 C16 -9.2476 -0.6979 -2.1769 C.3 1 noname 0.0235 23 C17 -10.7222 -1.3982 -0.7115 C.3 1 noname 0.0235 24 C18 -10.7549 -0.8767 -2.1735 C.3 1 noname -0.0330 25 N6 -11.2158 -1.6730 -3.2673 N.3 1 noname -0.0468 26 C19 -12.0108 -1.1350 -4.1917 C.2 1 noname -0.0465 27 C20 -10.9882 -2.9597 -3.6018 C.2 1 noname -0.0847 28 N7 -12.3194 -2.0599 -5.1113 N.2 1 noname -0.2522 29 C21 -12.4745 0.2493 -4.2012 C.3 1 noname 0.0419 30 C22 -11.7030 -3.1887 -4.7744 C.2 1 noname 0.0030 31 H1 3.8520 0.8172 -0.4364 H 1 noname 0.1278 32 H2 3.3860 2.5034 -0.4364 H 1 noname 0.1278 33 H3 -0.5624 -2.1820 0.0168 H 1 noname 0.0651 34 H4 -1.8400 2.7538 0.2924 H 1 noname 0.0653 35 H5 -2.9609 -1.4942 0.3467 H 1 noname 0.0630 36 H6 -3.7250 3.1944 0.7132 H 1 noname 0.0646 37 H7 -6.1387 3.6872 0.8603 H 1 noname 0.0646 38 H8 -6.9410 -1.7915 0.1498 H 1 noname 0.0663 39 H9 -10.0188 1.2822 0.6860 H 1 noname 0.0856 40 H10 -8.9518 0.3328 -2.3724 H 1 noname 0.0454 41 H11 -8.7330 -1.5172 -2.6789 H 1 noname 0.0454 42 H12 -10.7711 -2.4853 -0.6491 H 1 noname 0.0454 43 H13 -11.3141 -0.7861 -0.0310 H 1 noname 0.0454 44 H14 -11.4851 -0.1060 -2.4204 H 1 noname 0.0536 45 H15 -10.3642 -3.6602 -3.0468 H 1 noname 0.0808 46 H16 -12.5920 0.6002 -3.1759 H 1 noname 0.0309 47 H17 -11.7449 0.8733 -4.7174 H 1 noname 0.0309 48 H18 -13.4327 0.3080 -4.7174 H 1 noname 0.0309 49 H19 -11.7701 -4.1151 -5.3448 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 2 33 26 29 1 34 27 30 2 35 28 30 1 36 5 31 1 37 5 32 1 38 7 33 1 39 8 34 1 40 9 35 1 41 13 36 1 42 15 37 1 43 17 38 1 44 20 39 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 49 24 44 1 50 27 45 1 51 29 46 1 52 29 47 1 53 29 48 1 54 30 49 1 @SUBSTRUCTURE 1 noname 1