@MOLECULE DB03437 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 0.3354 -0.1449 1.6801 S.3 1 noname -0.0732 2 C1 2.0916 -0.1184 1.4834 C.2 1 noname -0.0211 3 C2 -0.1670 1.4581 1.1270 C.2 1 noname 0.0221 4 N1 2.9897 -1.0242 1.7589 N.2 1 noname -0.2539 5 N2 2.2258 1.1245 0.9607 N.3 1 noname 0.0035 6 C3 1.1165 1.9273 0.7852 C.2 1 noname -0.0008 7 C4 1.2503 3.2720 0.2069 C.2 1 noname 0.0827 8 N3 0.4421 3.7407 -0.6607 N.2 1 noname -0.1739 9 C5 2.3731 4.0072 0.7086 C.2 1 noname 0.0544 10 O1 0.6132 4.9072 -1.1193 O.3 1 noname -0.1958 11 O2 3.0562 3.5508 1.7418 O.3 1 noname -0.2496 12 N4 2.7121 5.1124 0.1486 N.2 1 noname -0.2016 13 C6 -0.4072 5.1992 -2.0626 C.3 1 noname 0.0662 14 C7 3.8493 5.8314 0.4747 C.3 1 noname 0.1327 15 C8 3.5747 7.2069 -0.1508 C.2 1 noname 0.1420 16 C9 5.1398 5.1792 -0.1051 C.3 1 noname 0.0842 17 O3 3.5358 8.2012 0.5551 O.2 1 noname -0.2960 18 S2 6.7633 5.9727 0.2511 S.3 1 noname -0.1317 19 N5 5.4924 3.8477 0.4323 N.3 1 noname -0.2903 20 C10 7.9040 4.5649 -0.0376 C.3 1 noname 0.0370 21 C11 6.8359 3.4368 -0.0529 C.3 1 noname 0.1090 22 C12 8.8146 4.3885 1.1792 C.3 1 noname -0.0486 23 C13 8.6306 4.6440 -1.3818 C.3 1 noname -0.0486 24 C14 6.7207 2.8940 -1.4033 C.2 1 noname 0.1445 25 O4 7.0718 1.7171 -1.6359 O.2 1 noname -0.2491 26 O5 6.2349 3.6632 -2.4008 O.3 1 noname -0.2136 27 H1 -1.0827 2.0395 1.0187 H 1 noname 0.0719 28 H2 3.0798 -1.1151 2.7608 H 1 noname 0.1893 29 H3 3.1466 1.4503 0.7036 H 1 noname 0.1363 30 H4 3.0492 2.5909 1.7312 H 1 noname 0.2199 31 H5 -1.3246 5.4618 -1.5358 H 1 noname 0.0558 32 H6 -0.0953 6.0357 -2.6881 H 1 noname 0.0558 33 H7 -0.5851 4.3244 -2.6881 H 1 noname 0.0558 34 H8 3.9352 5.8285 1.5613 H 1 noname 0.0657 35 H9 3.3919 7.5026 -1.1839 H 1 noname 0.1066 36 H10 4.6812 5.1029 -1.0910 H 1 noname 0.0610 37 H11 4.9021 3.2993 1.0414 H 1 noname 0.1242 38 H12 7.1476 2.6423 0.6251 H 1 noname 0.0588 39 H13 8.9599 3.3258 1.3733 H 1 noname 0.0245 40 H14 9.7789 4.8570 0.9823 H 1 noname 0.0245 41 H15 8.3538 4.8570 2.0488 H 1 noname 0.0245 42 H16 8.8284 3.6366 -1.7477 H 1 noname 0.0245 43 H17 8.0075 5.1760 -2.1007 H 1 noname 0.0245 44 H18 9.5734 5.1760 -1.2544 H 1 noname 0.0245 45 H19 5.8939 3.1016 -3.1008 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 1 14 14 12 1 15 14 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 20 23 1 24 20 21 1 25 21 24 1 26 24 25 2 27 24 26 1 28 3 27 1 29 4 28 1 30 5 29 1 31 11 30 1 32 13 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 19 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 46 26 45 1 @SUBSTRUCTURE 1 noname 1