@MOLECULE DB03427 44 43 1 SMALL USER_CHARGES @ATOM 1 S1 1.9121 -1.7685 -0.8377 S.3 1 noname -0.1765 2 C1 3.2042 -0.5186 -0.9285 C.3 1 noname 0.0207 3 C2 3.5961 -0.1411 0.3939 C.3 1 noname 0.1249 4 N1 4.5831 0.8137 0.3245 N.2 1 noname -0.2229 5 C3 4.1251 -1.3683 1.1389 C.2 1 noname 0.0361 6 C4 4.3555 1.9246 -0.2582 C.2 1 noname 0.0210 7 O1 4.5458 -1.2535 2.3848 O.3 1 noname -0.2577 8 N2 4.1596 -2.5019 0.5564 N.2 1 noname -0.2094 9 O2 3.1724 2.1582 -0.7949 O.3 1 noname -0.2650 10 C5 5.3820 2.9176 -0.3303 C.3 1 noname 0.0116 11 C6 4.6350 -3.6048 1.2259 C.3 1 noname 0.1557 12 C7 6.2035 2.7103 -1.6043 C.3 1 noname -0.0437 13 C8 4.5715 -4.7709 0.3496 C.2 1 noname 0.1498 14 C9 5.9911 -3.3765 1.6180 C.2 1 noname -0.0723 15 C10 7.3018 3.7727 -1.6815 C.3 1 noname -0.0279 16 O3 3.8857 -5.7630 0.6782 O.2 1 noname -0.2453 17 O4 5.2533 -4.7776 -0.8155 O.3 1 noname -0.2107 18 C11 6.3249 -3.4045 2.9051 C.2 1 noname -0.0854 19 C12 8.1233 3.5654 -2.9555 C.3 1 noname 0.0913 20 N3 9.1728 4.5806 -3.0293 N.3 1 noname -0.3194 21 C13 7.2515 3.6810 -4.1209 C.2 1 noname 0.1437 22 O5 7.1277 2.7170 -4.9070 O.2 1 noname -0.2496 23 O6 6.5792 4.8291 -4.3497 O.3 1 noname -0.2140 24 H1 1.6414 -2.0304 0.4274 H 1 noname 0.1022 25 H2 4.1202 -0.9454 -1.3370 H 1 noname 0.0404 26 H3 2.8076 0.4116 -1.3355 H 1 noname 0.0404 27 H4 2.7514 0.3472 0.8799 H 1 noname 0.0650 28 H5 4.6730 -2.1273 2.7614 H 1 noname 0.2196 29 H6 2.5245 2.2861 -0.0981 H 1 noname 0.2195 30 H7 4.8616 3.8713 -0.4182 H 1 noname 0.0353 31 H8 6.0331 2.7286 0.5232 H 1 noname 0.0353 32 H9 4.0092 -3.7312 2.1094 H 1 noname 0.0707 33 H10 6.7039 1.7472 -1.5028 H 1 noname 0.0272 34 H11 5.5324 2.8899 -2.4442 H 1 noname 0.0272 35 H12 6.7970 -3.1744 0.9124 H 1 noname 0.0597 36 H13 6.8014 4.7357 -1.7830 H 1 noname 0.0288 37 H14 7.9729 3.5931 -0.8416 H 1 noname 0.0288 38 H15 5.4127 -5.6843 -1.0877 H 1 noname 0.2213 39 H16 7.3755 -3.4160 3.1955 H 1 noname 0.0535 40 H17 5.5480 -3.4160 3.6695 H 1 noname 0.0535 41 H18 8.5957 2.5834 -2.9810 H 1 noname 0.0571 42 H19 10.1434 4.3025 -3.0547 H 1 noname 0.1191 43 H20 8.9271 5.5599 -3.0547 H 1 noname 0.1191 44 H21 6.3423 5.2336 -3.5119 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 11 8 1 11 10 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 13 16 2 16 13 17 1 17 14 18 2 18 15 19 1 19 19 20 1 20 19 21 1 21 21 22 2 22 21 23 1 23 1 24 1 24 2 25 1 25 2 26 1 26 3 27 1 27 7 28 1 28 9 29 1 29 10 30 1 30 10 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 17 38 1 38 18 39 1 39 18 40 1 40 19 41 1 41 20 42 1 42 20 43 1 43 23 44 1 @SUBSTRUCTURE 1 noname 1