@MOLECULE DB01752 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 6.3398 -0.1933 0.5654 S.3 1 noname -0.1590 2 C1 4.5805 0.1640 0.4334 C.3 1 noname 0.0225 3 C2 7.2516 1.3461 0.7622 C.3 1 noname -0.0046 4 C3 3.8055 -1.1445 0.2661 C.3 1 noname 0.0977 5 C4 8.7469 1.0424 0.8744 C.3 1 noname -0.0192 6 O1 4.0338 -1.9707 1.3817 O.3 1 noname -0.3499 7 C5 2.3050 -0.8470 0.2259 C.3 1 noname 0.1112 8 C6 9.5220 2.3509 1.0417 C.3 1 noname 0.0920 9 C7 2.8995 -2.8206 1.3741 C.3 1 noname 0.1589 10 O2 1.8132 -1.0705 -1.0874 O.3 1 noname -0.3874 11 C8 1.7076 -1.8814 1.1756 C.3 1 noname 0.1257 12 N1 10.9509 2.0606 1.1489 N.3 1 noname -0.3194 13 C9 9.0716 3.0320 2.2520 C.2 1 noname 0.1437 14 N2 2.9021 -3.6752 2.5206 N.3 1 noname 0.0257 15 O3 0.6600 -2.5787 0.5179 O.3 1 noname -0.3857 16 O4 8.5743 4.1764 2.1769 O.2 1 noname -0.2496 17 O5 9.1921 2.4258 3.4523 O.3 1 noname -0.2140 18 C10 3.9063 -4.5233 2.8374 C.2 1 noname 0.1238 19 C11 1.9657 -3.7863 3.5110 C.2 1 noname -0.0362 20 N3 5.0789 -4.8255 2.2015 N.2 1 noname -0.2441 21 C12 3.5433 -5.0942 4.0662 C.2 1 noname 0.0254 22 N4 2.3545 -4.6530 4.4616 N.2 1 noname -0.2172 23 C13 5.9521 -5.7043 2.7965 C.2 1 noname 0.0503 24 C14 4.4455 -5.9886 4.6736 C.2 1 noname 0.0729 25 N5 5.6101 -6.2477 4.0114 N.2 1 noname -0.2575 26 N6 4.1717 -6.5617 5.8535 N.3 1 noname -0.1031 27 H1 4.2188 0.5633 1.3809 H 1 noname 0.0408 28 H2 4.3879 0.7029 -0.4942 H 1 noname 0.0408 29 H3 7.1718 1.9350 -0.1515 H 1 noname 0.0381 30 H4 7.0027 1.7954 1.7236 H 1 noname 0.0381 31 H5 4.1553 -1.6933 -0.6083 H 1 noname 0.0641 32 H6 8.8846 0.4752 1.7950 H 1 noname 0.0296 33 H7 9.0536 0.6148 -0.0801 H 1 noname 0.0296 34 H8 2.0318 0.1861 0.4406 H 1 noname 0.0657 35 H9 9.3727 3.0242 0.1977 H 1 noname 0.0571 36 H10 2.9443 -3.5820 0.5955 H 1 noname 0.0853 37 H11 1.7523 -2.0147 -1.2499 H 1 noname 0.2106 38 H12 1.2328 -1.4959 2.0779 H 1 noname 0.0674 39 H13 11.2703 1.1032 1.1860 H 1 noname 0.1191 40 H14 11.6185 2.8176 1.1860 H 1 noname 0.1191 41 H15 0.0749 -2.9681 1.1718 H 1 noname 0.2107 42 H16 9.1800 1.4734 3.3324 H 1 noname 0.2213 43 H17 1.0191 -3.2466 3.5394 H 1 noname 0.1016 44 H18 6.8951 -5.9646 2.3156 H 1 noname 0.1062 45 H19 4.9205 -6.7777 6.4959 H 1 noname 0.1258 46 H20 3.2164 -6.7777 6.1003 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 9 11 1 15 11 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 18 20 2 21 18 21 1 22 19 22 2 23 20 23 1 24 21 24 2 25 21 22 1 26 23 25 2 27 24 26 1 28 24 25 1 29 2 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 15 41 1 44 17 42 1 45 19 43 1 46 23 44 1 47 26 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1