@MOLECULE DB03602 50 50 1 SMALL USER_CHARGES @ATOM 1 S1 -2.5080 -1.0555 0.0321 S.3 1 noname -0.1544 2 C1 -1.1399 -1.7631 0.9635 C.3 1 noname 0.0185 3 C2 -3.5161 -2.3801 -0.6529 C.3 1 noname 0.0240 4 C3 -0.3222 -0.6887 1.5191 C.2 1 noname -0.0506 5 C4 -4.6790 -1.7787 -1.4446 C.3 1 noname 0.1251 6 C5 0.7442 -0.1779 0.7884 C.2 1 noname -0.0544 7 C6 -0.6102 -0.1766 2.7789 C.2 1 noname -0.0544 8 N1 -5.4491 -2.7906 -1.9679 N.2 1 noname -0.2228 9 C7 -4.1653 -0.9721 -2.5078 C.2 1 noname 0.0337 10 C8 1.5226 0.8450 1.3174 C.2 1 noname -0.0598 11 C9 0.1682 0.8463 3.3079 C.2 1 noname -0.0598 12 C10 -6.6798 -2.8854 -1.6486 C.2 1 noname 0.0210 13 O1 -4.9950 -0.3512 -3.3253 O.3 1 noname -0.2581 14 N2 -2.9058 -0.8527 -2.6660 N.2 1 noname -0.2149 15 C11 1.2346 1.3571 2.5772 C.2 1 noname -0.0614 16 O2 -7.2147 -2.0122 -0.8157 O.3 1 noname -0.2650 17 C12 -7.4806 -3.9377 -2.1929 C.3 1 noname 0.0135 18 C13 -2.4118 -0.0771 -3.6882 C.3 1 noname 0.1273 19 C14 -8.1203 -3.4675 -3.5008 C.3 1 noname -0.0208 20 C15 -0.9524 -0.1020 -3.6565 C.2 1 noname 0.1461 21 C16 -8.9771 -4.5935 -4.0831 C.3 1 noname 0.0917 22 O3 -0.3123 0.9613 -3.5071 O.2 1 noname -0.2479 23 O4 -0.2942 -1.2732 -3.7884 O.3 1 noname -0.2127 24 N3 -9.5884 -4.1442 -5.3328 N.3 1 noname -0.3194 25 C17 -10.0240 -4.9509 -3.1302 C.2 1 noname 0.1437 26 O5 -10.0862 -6.1143 -2.6774 O.2 1 noname -0.2496 27 O6 -10.9248 -4.0249 -2.7383 O.3 1 noname -0.2140 28 H1 -1.5132 -2.2731 1.8516 H 1 noname 0.0430 29 H2 -0.4511 -2.2740 0.2907 H 1 noname 0.0430 30 H3 -2.9414 -2.9230 -1.4033 H 1 noname 0.0407 31 H4 -4.0035 -2.9221 0.1575 H 1 noname 0.0407 32 H5 -5.3603 -1.1727 -0.8474 H 1 noname 0.0650 33 H6 0.9700 -0.5794 -0.1994 H 1 noname 0.0625 34 H7 -1.4464 -0.5772 3.3519 H 1 noname 0.0625 35 H8 2.3588 1.2456 0.7444 H 1 noname 0.0622 36 H9 -0.0576 1.2478 4.2958 H 1 noname 0.0622 37 H10 -5.6450 0.1352 -2.8130 H 1 noname 0.2196 38 H11 1.8450 2.1592 2.9920 H 1 noname 0.0622 39 H12 -7.0461 -2.2875 0.0884 H 1 noname 0.2195 40 H13 -6.7850 -4.7427 -2.4300 H 1 noname 0.0354 41 H14 -8.2789 -4.1027 -1.4692 H 1 noname 0.0354 42 H15 -2.7334 -0.5627 -4.6096 H 1 noname 0.0624 43 H16 -2.7326 0.9411 -3.4682 H 1 noname 0.0624 44 H17 -8.8003 -2.6552 -3.2442 H 1 noname 0.0292 45 H18 -7.3064 -3.2952 -4.2050 H 1 noname 0.0292 46 H19 -8.3891 -5.4871 -4.2925 H 1 noname 0.0571 47 H20 -0.0948 -1.6280 -2.9189 H 1 noname 0.2213 48 H21 -10.5853 -3.9890 -5.3802 H 1 noname 0.1191 49 H22 -9.0138 -3.9890 -6.1488 H 1 noname 0.1191 50 H23 -10.9551 -3.9938 -1.7793 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 9 13 1 13 9 14 2 14 10 15 2 15 11 15 1 16 12 16 1 17 12 17 1 18 14 18 1 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 21 25 1 26 25 26 2 27 25 27 1 28 2 28 1 29 2 29 1 30 3 30 1 31 3 31 1 32 5 32 1 33 6 33 1 34 7 34 1 35 10 35 1 36 11 36 1 37 13 37 1 38 15 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 19 44 1 45 19 45 1 46 21 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 27 50 1 @SUBSTRUCTURE 1 noname 1