@MOLECULE DB02197 40 43 1 SMALL USER_CHARGES @ATOM 1 S1 7.5811 -6.5464 2.8016 S 1 noname -0.1273 2 O1 6.9799 -6.7283 4.2623 O.2 1 noname -0.2001 3 O2 9.1647 -6.6772 2.8602 O.2 1 noname -0.2001 4 N1 6.9391 -7.7694 1.7566 N.3 1 noname -0.0110 5 C1 7.1536 -4.9847 2.1924 C.2 1 noname -0.0025 6 C2 7.6929 -4.5352 0.9927 C.2 1 noname 0.0129 7 C3 6.2708 -4.1794 2.9025 C.2 1 noname 0.0129 8 C4 7.3493 -3.2804 0.5032 C.2 1 noname -0.0293 9 C5 5.9273 -2.9247 2.4130 C.2 1 noname -0.0293 10 C6 6.4666 -2.4751 1.2133 C.2 1 noname 0.0009 11 N2 6.1354 -1.2655 0.7414 N.3 1 noname 0.0345 12 C7 5.2788 -0.6756 1.5863 C.2 1 noname 0.0914 13 N3 5.7020 0.1194 2.6294 N.2 1 noname -0.2151 14 N4 3.9160 -0.8212 1.4731 N.2 1 noname -0.2322 15 C8 4.8612 0.7542 3.5329 C.2 1 noname 0.0373 16 C9 2.9995 -0.2391 2.3158 C.2 1 noname 0.0156 17 C10 5.3816 1.5882 4.6012 C.2 1 noname -0.0607 18 C11 3.4492 0.5686 3.3798 C.2 1 noname -0.0110 19 N5 4.7297 2.3200 5.5519 N.3 1 noname -0.0928 20 C12 6.7495 1.7873 4.8688 C.2 1 noname 0.0339 21 C13 5.6821 2.9150 6.3583 C.2 1 noname 0.0120 22 C14 3.3674 2.5077 5.7736 C.2 1 noname -0.0767 23 N6 6.9157 2.5910 5.9399 N.2 1 noname -0.2233 24 C15 5.3301 3.7540 7.4778 C.2 1 noname 0.0054 25 C16 2.9436 3.3192 6.8656 C.2 1 noname -0.0428 26 C17 3.9310 3.9197 7.6907 C.2 1 noname -0.0031 27 H1 5.9775 -7.7194 1.4519 H 1 noname 0.1404 28 H2 7.5264 -8.5325 1.4519 H 1 noname 0.1404 29 H3 8.3851 -5.1667 0.4358 H 1 noname 0.0639 30 H4 5.8479 -4.5319 3.8433 H 1 noname 0.0639 31 H5 7.7722 -2.9279 -0.4376 H 1 noname 0.0639 32 H6 5.2351 -2.2932 2.9699 H 1 noname 0.0639 33 H7 6.4784 -0.8610 -0.1181 H 1 noname 0.1373 34 H8 1.9375 -0.4144 2.1439 H 1 noname 0.0841 35 H9 2.7326 1.0318 4.0580 H 1 noname 0.0662 36 H10 7.5854 1.3667 4.3099 H 1 noname 0.0861 37 H11 2.6490 2.0302 5.1073 H 1 noname 0.0796 38 H12 6.0713 4.2304 8.1195 H 1 noname 0.0659 39 H13 1.8839 3.4776 7.0660 H 1 noname 0.0636 40 H14 3.5996 4.5364 8.5261 H 1 noname 0.0624 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 17 19 1 21 17 20 2 22 19 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 21 23 2 27 22 25 2 28 24 26 2 29 25 26 1 30 4 27 1 31 4 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 16 34 1 38 18 35 1 39 20 36 1 40 22 37 1 41 24 38 1 42 25 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1