@MOLECULE DB03313 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 2.6187 0.4168 1.4109 S.3 1 noname -0.1345 2 C1 0.8258 0.1232 1.2040 C.3 1 noname 0.0991 3 C2 3.4118 -0.8418 0.2986 C.3 1 noname 0.0204 4 N1 0.5681 -0.1792 -0.1484 N.3 1 noname 0.0633 5 C3 -0.2046 1.2567 1.0122 C.3 1 noname 0.1517 6 C4 2.5327 -1.3009 -0.7844 C.2 1 noname 0.0251 7 C5 1.2448 -0.9626 -0.9807 C.2 1 noname 0.0387 8 C6 -0.4505 0.7491 -0.4263 C.2 1 noname 0.0900 9 N2 0.2242 2.6661 1.0852 N.2 1 noname -0.2211 10 C7 3.1067 -2.2047 -1.7324 C.3 1 noname 0.0803 11 C8 0.6074 -1.4447 -2.0812 C.2 1 noname 0.1022 12 O1 -1.2012 1.0310 -1.3852 O.2 1 noname -0.2797 13 C9 -0.2807 3.4415 1.9624 C.2 1 noname 0.0218 14 O2 2.9095 -3.5404 -1.2925 O.3 1 noname -0.2047 15 O3 -0.6248 -1.6523 -2.0489 O.2 1 noname -0.2528 16 O4 1.3055 -1.6990 -3.2083 O.3 1 noname -0.2141 17 O5 -1.1872 2.9829 2.8053 O.3 1 noname -0.2649 18 C10 0.1350 4.8079 2.0332 C.3 1 noname 0.0116 19 C11 3.3709 -4.5702 -2.0335 C.2 1 noname 0.1396 20 C12 1.3281 4.9294 2.9832 C.3 1 noname -0.0437 21 O6 3.1973 -5.7459 -1.6462 O.2 1 noname -0.2550 22 C13 4.0727 -4.3106 -3.2872 C.3 1 noname 0.0220 23 C14 1.7729 6.3914 3.0588 C.3 1 noname -0.0279 24 C15 2.9660 6.5130 4.0088 C.3 1 noname 0.0913 25 N3 3.3910 7.9100 4.0812 N.3 1 noname -0.3194 26 C16 4.0683 5.6940 3.5130 C.2 1 noname 0.1437 27 O7 4.5239 4.7669 4.2168 O.2 1 noname -0.2496 28 O8 4.5955 5.9380 2.2944 O.3 1 noname -0.2140 29 H1 0.5234 -0.5509 2.0054 H 1 noname 0.0621 30 H2 4.2249 -0.3840 -0.2648 H 1 noname 0.0429 31 H3 3.5819 -1.7697 0.8446 H 1 noname 0.0429 32 H4 -0.9807 1.4049 1.7631 H 1 noname 0.0676 33 H5 2.5418 -2.0940 -2.6580 H 1 noname 0.0622 34 H6 4.1825 -2.0293 -1.7262 H 1 noname 0.0622 35 H7 1.3812 -2.6482 -3.3305 H 1 noname 0.2217 36 H8 -0.8912 3.1326 3.7062 H 1 noname 0.2195 37 H9 0.4774 5.0623 1.0301 H 1 noname 0.0353 38 H10 -0.7028 5.3465 2.4761 H 1 noname 0.0353 39 H11 0.9689 4.6580 3.9758 H 1 noname 0.0272 40 H12 2.1491 4.3739 2.5299 H 1 noname 0.0272 41 H13 4.3365 -5.2573 -3.7586 H 1 noname 0.0336 42 H14 3.4261 -3.7404 -3.9542 H 1 noname 0.0336 43 H15 4.9793 -3.7404 -3.0848 H 1 noname 0.0336 44 H16 2.1321 6.6628 2.0662 H 1 noname 0.0288 45 H17 0.9519 6.9470 3.5121 H 1 noname 0.0288 46 H18 2.7209 6.1780 5.0167 H 1 noname 0.0571 47 H19 4.3746 8.1380 4.1061 H 1 noname 0.1191 48 H20 2.7010 8.6471 4.1061 H 1 noname 0.1191 49 H21 4.7854 5.1057 1.8553 H 1 noname 0.2213 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 2 15 10 14 1 16 11 15 2 17 11 16 1 18 13 17 1 19 13 18 1 20 14 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 23 24 1 26 24 25 1 27 24 26 1 28 26 27 2 29 26 28 1 30 2 29 1 31 3 30 1 32 3 31 1 33 5 32 1 34 10 33 1 35 10 34 1 36 16 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 20 39 1 41 20 40 1 42 22 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 28 49 1 @SUBSTRUCTURE 1 noname 1