@MOLECULE DB01030 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 7.9520 4.4671 -5.9322 O.2 1 noname -0.2888 2 C1 7.5640 3.5336 -5.1970 C.2 1 noname 0.0569 3 N1 6.2513 3.1609 -5.1111 N.3 1 noname 0.0339 4 C2 8.4525 2.7784 -4.3866 C.2 1 noname 0.0639 5 C3 5.8041 2.1485 -4.3025 C.2 1 noname -0.0284 6 C4 5.1691 3.8354 -5.7566 C.3 1 noname 0.0385 7 C5 8.0096 1.7054 -3.5335 C.2 1 noname 0.0195 8 C6 9.8898 3.1136 -4.3860 C.3 1 noname 0.0869 9 C7 4.4331 2.1907 -4.2092 C.2 1 noname 0.0199 10 C8 6.6356 1.3433 -3.5065 C.2 1 noname -0.0059 11 C9 4.0243 3.2343 -5.0340 C.2 1 noname -0.0084 12 C10 8.9431 1.0294 -2.5550 C.3 1 noname 0.1753 13 O2 10.3891 3.0495 -3.0358 O.3 1 noname -0.1930 14 N2 3.5982 1.5255 -3.3677 N.2 1 noname -0.2357 15 C11 2.6815 3.6355 -5.0157 C.2 1 noname -0.0218 16 O3 8.4306 1.1292 -1.2237 O.3 1 noname -0.3747 17 C12 10.3518 1.6933 -2.5309 C.2 1 noname 0.1604 18 C13 9.2063 -0.4612 -2.8585 C.3 1 noname -0.0129 19 C14 2.2903 1.8890 -3.2945 C.2 1 noname 0.0236 20 C15 1.7860 2.9554 -4.1516 C.2 1 noname 0.0054 21 O4 11.3692 1.1021 -2.1092 O.2 1 noname -0.2403 22 C16 9.8364 -0.5956 -4.2463 C.3 1 noname -0.0618 23 C17 1.4169 1.1812 -2.4152 C.2 1 noname -0.0016 24 C18 0.4035 3.2735 -4.1727 C.2 1 noname 0.0049 25 C19 0.0331 1.5419 -2.4117 C.2 1 noname -0.0130 26 C20 -0.4682 2.5587 -3.2914 C.2 1 noname 0.0128 27 C21 -0.1156 4.3023 -5.0693 C.3 1 noname 0.0260 28 O5 -1.7872 2.8463 -3.2874 O.3 1 noname -0.2837 29 N3 -1.1019 3.7100 -5.9714 N.3 1 noname -0.3049 30 C22 -1.6217 4.7401 -6.8692 C.3 1 noname -0.0133 31 C23 -0.4696 2.6521 -6.7578 C.3 1 noname -0.0133 32 H1 5.2324 4.8955 -5.5108 H 1 noname 0.0491 33 H2 5.1423 3.5184 -6.7991 H 1 noname 0.0491 34 H3 10.4046 2.3306 -4.9428 H 1 noname 0.0626 35 H4 9.9794 4.1538 -4.6990 H 1 noname 0.0626 36 H5 6.2485 0.5104 -2.9194 H 1 noname 0.0644 37 H6 2.3439 4.4519 -5.6542 H 1 noname 0.0633 38 H7 8.2933 0.2486 -0.8669 H 1 noname 0.2120 39 H8 9.9531 -0.8040 -2.1424 H 1 noname 0.0302 40 H9 8.2340 -0.9515 -2.9088 H 1 noname 0.0302 41 H10 9.9488 -1.6512 -4.4936 H 1 noname 0.0232 42 H11 9.1944 -0.1156 -4.9849 H 1 noname 0.0232 43 H12 10.8151 -0.1156 -4.2489 H 1 noname 0.0232 44 H13 1.7946 0.3903 -1.7672 H 1 noname 0.0646 45 H14 -0.6489 1.0348 -1.7291 H 1 noname 0.0650 46 H15 -0.6491 5.0211 -4.4473 H 1 noname 0.0482 47 H16 0.7197 4.6309 -5.6876 H 1 noname 0.0482 48 H17 -2.0972 2.9140 -2.3814 H 1 noname 0.2182 49 H18 -2.0352 5.5595 -6.2812 H 1 noname 0.0394 50 H19 -0.8142 5.1154 -7.4979 H 1 noname 0.0394 51 H20 -2.4033 4.3135 -7.4979 H 1 noname 0.0394 52 H21 -0.0289 1.9146 -6.0870 H 1 noname 0.0394 53 H22 -1.2182 2.1698 -7.3864 H 1 noname 0.0394 54 H23 0.3097 3.0830 -7.3864 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 2 10 6 11 1 11 7 12 1 12 7 10 1 13 8 13 1 14 9 14 2 15 9 11 1 16 11 15 2 17 12 16 1 18 12 17 1 19 12 18 1 20 13 17 1 21 14 19 1 22 15 20 1 23 17 21 2 24 18 22 1 25 19 23 2 26 19 20 1 27 20 24 2 28 23 25 1 29 24 26 1 30 24 27 1 31 25 26 2 32 26 28 1 33 27 29 1 34 29 30 1 35 29 31 1 36 6 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 10 36 1 41 15 37 1 42 16 38 1 43 18 39 1 44 18 40 1 45 22 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 25 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 30 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1