@MOLECULE DB03046 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 1.8707 -4.6359 -1.3614 S 1 noname -0.0296 2 O1 2.5884 -4.3511 -2.7513 O.2 1 noname -0.1794 3 O2 2.4239 -5.9944 -0.7477 O.2 1 noname -0.1794 4 N1 2.1853 -3.3726 -0.2995 N.3 1 noname 0.0378 5 C1 0.0948 -4.7739 -1.6203 C.3 1 noname 0.0651 6 N2 3.3293 -2.8170 -0.1379 N.2 1 noname -0.2550 7 C2 1.2736 -2.7973 0.5046 C.2 1 noname -0.0219 8 C3 3.2461 -1.8455 0.7833 C.2 1 noname 0.0413 9 C4 1.9277 -1.7885 1.2124 C.2 1 noname 0.0273 10 C5 1.3960 -0.7560 2.0499 C.2 1 noname 0.0044 11 C6 0.3625 0.0265 1.4408 C.2 1 noname 0.0207 12 C7 1.8903 -0.3442 3.3534 C.2 1 noname -0.0119 13 O3 -0.1169 -0.3624 0.2402 O.3 1 noname -0.2731 14 C8 -0.1772 1.1847 2.0379 C.2 1 noname -0.0211 15 C9 1.3254 0.8613 3.9644 C.2 1 noname -0.0439 16 C10 2.9213 -1.0402 4.0783 C.2 1 noname -0.0166 17 C11 0.6417 0.2488 -0.7929 C.3 1 noname 0.0423 18 C12 0.3165 1.5993 3.2942 C.2 1 noname -0.0335 19 C13 1.7725 1.3584 5.2258 C.2 1 noname -0.0405 20 C14 3.3683 -0.5361 5.3394 C.2 1 noname -0.0197 21 C15 2.8032 0.6448 5.8988 C.2 1 noname -0.0321 22 C16 4.3480 -1.1947 6.0148 C.2 1 noname -0.0760 23 N3 4.7537 -0.7536 7.1401 N.2 1 noname -0.2745 24 N4 4.8747 -2.2823 5.5091 N.3 1 noname -0.1373 25 H1 -0.4111 -4.8132 -0.6556 H 1 noname 0.0444 26 H2 -0.2589 -3.9087 -2.1811 H 1 noname 0.0444 27 H3 -0.1211 -5.6833 -2.1811 H 1 noname 0.0444 28 H4 0.2250 -3.0875 0.5691 H 1 noname 0.0832 29 H5 4.0804 -1.2278 1.1158 H 1 noname 0.0863 30 H6 -0.9629 1.7499 1.5367 H 1 noname 0.0650 31 H7 3.3639 -1.9496 3.6718 H 1 noname 0.0636 32 H8 1.0976 -0.5224 -1.4138 H 1 noname 0.0535 33 H9 -0.0124 0.8690 -1.4058 H 1 noname 0.0535 34 H10 1.4223 0.8690 -0.3522 H 1 noname 0.0535 35 H11 -0.0870 2.5019 3.7532 H 1 noname 0.0630 36 H12 1.3388 2.2579 5.6629 H 1 noname 0.0629 37 H13 3.1664 1.0092 6.8598 H 1 noname 0.0630 38 H14 4.9726 -1.5305 7.7472 H 1 noname 0.1888 39 H15 4.2906 -3.0828 5.3141 H 1 noname 0.1257 40 H16 5.8650 -2.3203 5.3141 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 16 2 17 13 17 1 18 14 18 2 19 15 19 2 20 15 18 1 21 16 20 1 22 19 21 1 23 20 22 1 24 20 21 2 25 22 23 2 26 22 24 1 27 5 25 1 28 5 26 1 29 5 27 1 30 7 28 1 31 8 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 21 37 1 40 23 38 1 41 24 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1