@MOLECULE DB03032 61 60 1 SMALL USER_CHARGES @ATOM 1 S1 1.4523 -0.1418 0.4362 S.3 1 noname -0.1591 2 C1 -0.2960 -0.1606 0.0082 C.3 1 noname 0.0237 3 C2 1.9923 -1.8137 0.8272 C.3 1 noname -0.0066 4 C3 -0.7550 1.2606 -0.3242 C.3 1 noname 0.1251 5 C4 3.4783 -1.7977 1.1910 C.3 1 noname -0.0441 6 N1 -2.0905 1.2462 -0.6512 N.2 1 noname -0.2228 7 C5 0.0013 1.7592 -1.4307 C.2 1 noname 0.0337 8 C6 3.9373 -3.2189 1.5234 C.3 1 noname -0.0525 9 C7 -2.9221 1.9271 0.0347 C.2 1 noname 0.0210 10 O1 -0.2272 2.9747 -1.8921 O.3 1 noname -0.2581 11 N2 0.8962 1.0298 -1.9716 N.2 1 noname -0.2149 12 C8 5.4234 -3.2029 1.8872 C.3 1 noname -0.0532 13 O2 -2.5010 2.6459 1.0586 O.3 1 noname -0.2650 14 C9 -4.3110 1.9122 -0.3054 C.3 1 noname 0.0135 15 C10 1.6234 1.5093 -3.0355 C.3 1 noname 0.1273 16 C11 5.8824 -4.6241 2.2196 C.3 1 noname -0.0533 17 C12 -4.6042 3.0354 -1.3020 C.3 1 noname -0.0208 18 C13 2.5762 0.4926 -3.4715 C.2 1 noname 0.1461 19 C14 7.3684 -4.6081 2.5834 C.3 1 noname -0.0535 20 C15 -6.0902 3.0194 -1.6659 C.3 1 noname 0.0917 21 O3 3.8022 0.7358 -3.4526 O.2 1 noname -0.2479 22 O4 2.1332 -0.7103 -3.8949 O.3 1 noname -0.2127 23 C16 7.8274 -6.0292 2.9158 C.3 1 noname -0.0561 24 N3 -6.3704 4.0927 -2.6182 N.3 1 noname -0.3194 25 C17 -6.8887 3.2182 -0.4598 C.2 1 noname 0.1437 26 C18 9.3135 -6.0132 3.2796 C.3 1 noname -0.0654 27 O5 -7.7071 2.3442 -0.1009 O.2 1 noname -0.2496 28 O6 -6.7432 4.3460 0.2677 O.3 1 noname -0.2140 29 H1 -0.4357 -0.7060 -0.9252 H 1 noname 0.0407 30 H2 -0.8825 -0.4263 0.8876 H 1 noname 0.0407 31 H3 1.5024 -2.1493 1.7413 H 1 noname 0.0380 32 H4 1.9493 -2.4289 -0.0716 H 1 noname 0.0380 33 H5 -0.6647 1.9645 0.5031 H 1 noname 0.0650 34 H6 4.0185 -1.4942 0.2943 H 1 noname 0.0275 35 H7 3.5717 -1.2146 2.1071 H 1 noname 0.0275 36 H8 3.3971 -3.5224 2.4201 H 1 noname 0.0267 37 H9 3.8439 -3.8021 0.6073 H 1 noname 0.0267 38 H10 -0.3410 3.5803 -1.1559 H 1 noname 0.2196 39 H11 5.9636 -2.8994 0.9905 H 1 noname 0.0266 40 H12 5.5168 -2.6197 2.8033 H 1 noname 0.0266 41 H13 -2.2114 2.0611 1.7626 H 1 noname 0.2195 42 H14 -4.4785 0.9618 -0.8121 H 1 noname 0.0354 43 H15 -4.8417 2.1375 0.6197 H 1 noname 0.0354 44 H16 0.9046 1.6596 -3.8410 H 1 noname 0.0624 45 H17 2.1921 2.3545 -2.6478 H 1 noname 0.0624 46 H18 5.3422 -4.9276 3.1163 H 1 noname 0.0266 47 H19 5.7890 -5.2072 1.3035 H 1 noname 0.0266 48 H20 -4.4178 3.9747 -0.7814 H 1 noname 0.0292 49 H21 -4.0546 2.7990 -2.2132 H 1 noname 0.0292 50 H22 7.9087 -4.3046 1.6867 H 1 noname 0.0266 51 H23 7.4618 -4.0249 3.4995 H 1 noname 0.0266 52 H24 -6.3892 2.0742 -2.1190 H 1 noname 0.0571 53 H25 1.9301 -1.2619 -3.1358 H 1 noname 0.2213 54 H26 7.2872 -6.3327 3.8125 H 1 noname 0.0264 55 H27 7.7340 -6.6124 1.9997 H 1 noname 0.0264 56 H28 -5.6208 4.6843 -2.9472 H 1 noname 0.1191 57 H29 -7.3135 4.2425 -2.9472 H 1 noname 0.1191 58 H30 9.4220 -6.0121 4.3642 H 1 noname 0.0230 59 H31 9.7981 -6.8980 2.8669 H 1 noname 0.0230 60 H32 9.7789 -5.1182 2.8669 H 1 noname 0.0230 61 H33 -6.7711 4.1296 1.2026 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 1 6 4 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 9 14 1 14 11 15 1 15 12 16 1 16 14 17 1 17 15 18 1 18 16 19 1 19 17 20 1 20 18 21 2 21 18 22 1 22 19 23 1 23 20 24 1 24 20 25 1 25 23 26 1 26 25 27 2 27 25 28 1 28 2 29 1 29 2 30 1 30 3 31 1 31 3 32 1 32 4 33 1 33 5 34 1 34 5 35 1 35 8 36 1 36 8 37 1 37 10 38 1 38 12 39 1 39 12 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 15 44 1 44 15 45 1 45 16 46 1 46 16 47 1 47 17 48 1 48 17 49 1 49 19 50 1 50 19 51 1 51 20 52 1 52 22 53 1 53 23 54 1 54 23 55 1 55 24 56 1 56 24 57 1 57 26 58 1 58 26 59 1 59 26 60 1 60 28 61 1 @SUBSTRUCTURE 1 noname 1