@MOLECULE DB03130 57 57 1 SMALL USER_CHARGES @ATOM 1 S1 -2.4192 -4.2598 1.4072 S.3 1 noname -0.0990 2 C1 -1.0346 -3.4022 0.6406 C.3 1 noname 0.2046 3 C2 -1.9518 -4.7958 3.0607 C.3 1 noname 0.0285 4 O1 -0.6864 -2.2704 1.4243 O.3 1 noname -0.3388 5 O2 -1.4033 -2.9794 -0.6638 O.3 1 noname -0.3595 6 C3 -3.1286 -5.5247 3.7123 C.3 1 noname 0.1253 7 C4 0.4058 -1.5938 0.8196 C.3 1 noname 0.0758 8 N1 -2.7716 -5.9341 4.9754 N.2 1 noname -0.2228 9 C5 -3.4793 -6.6645 2.9231 C.2 1 noname 0.0337 10 C6 0.7638 -0.4301 1.6254 C.2 1 noname -0.0098 11 C7 -3.4225 -5.5160 5.9889 C.2 1 noname 0.0210 12 O3 -4.4746 -7.4461 3.2982 O.3 1 noname -0.2581 13 N2 -2.8304 -6.9258 1.8570 N.2 1 noname -0.2149 14 C8 1.7033 -0.5515 2.6426 C.2 1 noname -0.0217 15 C9 0.1651 0.7992 1.3753 C.2 1 noname -0.0217 16 O4 -4.4391 -4.6900 5.8255 O.3 1 noname -0.2650 17 C10 -3.0512 -5.9418 7.3025 C.3 1 noname 0.0135 18 C11 -3.1676 -8.0217 1.0982 C.3 1 noname 0.1273 19 C12 2.0441 0.5564 3.4097 C.2 1 noname 0.0294 20 C13 0.5059 1.9071 2.1425 C.2 1 noname 0.0294 21 C14 -3.8148 -7.2186 7.6597 C.3 1 noname -0.0208 22 C15 -2.2832 -8.1019 -0.0607 C.2 1 noname 0.1461 23 C16 1.4454 1.7857 3.1597 C.2 1 noname 0.0353 24 C17 -3.4175 -7.6742 9.0652 C.3 1 noname 0.0917 25 O5 -2.7603 -8.0574 -1.2152 O.2 1 noname -0.2479 26 O6 -0.9502 -8.2242 0.1146 O.3 1 noname -0.2127 27 N3 1.7654 2.8258 3.8799 N.2 1 noname -0.0156 28 N4 -4.1472 -8.8942 9.4065 N.3 1 noname -0.3194 29 C18 -3.7450 -6.6260 10.0273 C.2 1 noname 0.1437 30 O7 2.0986 2.6872 4.9876 O.2 1 noname -0.1448 31 O8 1.7137 3.9847 3.3753 O.3 1 noname -0.1448 32 O9 -2.8423 -6.1105 10.7215 O.2 1 noname -0.2496 33 O10 -5.0228 -6.2134 10.1672 O.3 1 noname -0.2140 34 H1 -0.0699 -3.8808 0.4719 H 1 noname 0.1050 35 H2 -1.1774 -5.5596 2.9897 H 1 noname 0.0409 36 H3 -1.8000 -3.9232 3.6961 H 1 noname 0.0409 37 H4 -1.5597 -3.7481 -1.2171 H 1 noname 0.2142 38 H5 -4.0177 -4.9084 3.8457 H 1 noname 0.0650 39 H6 1.2495 -2.2830 0.8543 H 1 noname 0.0619 40 H7 0.0433 -1.2239 -0.1395 H 1 noname 0.0619 41 H8 -4.5136 -7.4767 4.2569 H 1 noname 0.2196 42 H9 2.1728 -1.5155 2.8387 H 1 noname 0.0627 43 H10 -0.5716 0.8943 0.5777 H 1 noname 0.0627 44 H11 -4.7725 -4.4192 6.6840 H 1 noname 0.2195 45 H12 -1.9917 -6.1905 7.2415 H 1 noname 0.0354 46 H13 -3.3876 -5.1510 7.9730 H 1 noname 0.0354 47 H14 -2.9708 -8.8892 1.7282 H 1 noname 0.0624 48 H15 -4.1771 -7.8301 0.7344 H 1 noname 0.0624 49 H16 2.7809 0.4612 4.2074 H 1 noname 0.0647 50 H17 0.0364 2.8710 1.9464 H 1 noname 0.0647 51 H18 -4.8709 -6.9522 7.7021 H 1 noname 0.0292 52 H19 -3.4750 -7.9917 6.9705 H 1 noname 0.0292 53 H20 -2.3502 -7.8823 9.1402 H 1 noname 0.0571 54 H21 -0.7513 -8.2424 1.0536 H 1 noname 0.2213 55 H22 -5.1499 -8.8667 9.5244 H 1 noname 0.1191 56 H23 -3.6486 -9.7646 9.5244 H 1 noname 0.1191 57 H24 -5.2365 -6.1445 11.1006 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 9 13 2 13 10 14 2 14 10 15 1 15 11 16 1 16 11 17 1 17 13 18 1 18 14 19 1 19 15 20 2 20 17 21 1 21 18 22 1 22 19 23 2 23 20 23 1 24 21 24 1 25 22 25 2 26 22 26 1 27 23 27 1 28 24 28 1 29 24 29 1 30 27 30 2 31 27 31 1 32 29 32 2 33 29 33 1 34 2 34 1 35 3 35 1 36 3 36 1 37 5 37 1 38 6 38 1 39 7 39 1 40 7 40 1 41 12 41 1 42 14 42 1 43 15 43 1 44 16 44 1 45 17 45 1 46 17 46 1 47 18 47 1 48 18 48 1 49 19 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 24 53 1 54 26 54 1 55 28 55 1 56 28 56 1 57 33 57 1 @SUBSTRUCTURE 1 noname 1