@MOLECULE DB03474 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 -8.0843 5.7320 -6.2200 S 1 noname -0.0303 2 O1 -8.8372 5.3381 -7.5638 O.2 1 noname -0.1660 3 O2 -7.9674 7.3147 -6.1223 O.2 1 noname -0.1660 4 O3 -8.9552 5.1485 -4.8944 O.3 1 noname -0.1468 5 C1 -6.5005 5.0358 -6.2210 C.2 1 noname 0.0849 6 C2 -5.9226 4.6216 -5.0266 C.2 1 noname 0.1113 7 C3 -5.8059 4.8907 -7.4162 C.2 1 noname 0.0385 8 N1 -6.5747 4.7579 -3.9045 N.2 1 noname -0.1379 9 C4 -4.6501 4.0623 -5.0275 C.2 1 noname 0.0910 10 C5 -4.5334 4.3314 -7.4171 C.2 1 noname 0.0155 11 N2 -5.9653 4.9316 -2.8620 N.2 1 noname -0.1479 12 O4 -4.0889 3.6600 -3.8674 O.3 1 noname -0.2667 13 C6 -3.9555 3.9171 -6.2227 C.2 1 noname 0.0490 14 C7 -3.8388 4.1862 -8.6123 C.2 1 noname 0.0222 15 C8 -6.6174 5.0678 -1.7398 C.2 1 noname 0.0839 16 C9 -2.6830 3.3578 -6.2235 C.2 1 noname 0.0294 17 C10 -2.5663 3.6269 -8.6132 C.2 1 noname 0.0319 18 C11 -5.9230 5.2657 -0.5521 C.2 1 noname 0.0735 19 C12 -8.0064 5.0151 -1.7324 C.2 1 noname 0.0162 20 N3 -2.1259 2.9585 -5.0721 N.3 1 noname 0.0412 21 C13 -1.9885 3.2127 -7.4188 C.2 1 noname 0.0359 22 S2 -1.7018 3.4463 -10.1007 S 1 noname -0.0449 23 S3 -4.1943 5.3313 -0.5614 S 1 noname -0.0329 24 C14 -6.6176 5.4108 0.6431 C.2 1 noname 0.0354 25 C15 -8.7010 5.1602 -0.5371 C.2 1 noname -0.0104 26 C16 -1.4356 3.9733 -4.5344 C.2 1 noname 0.0921 27 O5 -2.7355 3.2910 -11.2989 O.2 1 noname -0.1685 28 O6 -0.7950 4.7291 -10.3459 O.2 1 noname -0.1685 29 O7 -0.7226 2.0713 -10.0198 O.3 1 noname -0.1485 30 O8 -3.6702 5.7022 0.8932 O.2 1 noname -0.1663 31 O9 -3.7115 6.4373 -1.5967 O.2 1 noname -0.1663 32 O10 -3.5758 3.8258 -1.0161 O.3 1 noname -0.1470 33 C17 -8.0066 5.3581 0.6506 C.2 1 noname -0.0275 34 N4 -0.7900 3.8032 -3.3725 N.2 1 noname -0.2544 35 N5 -1.3907 5.1582 -5.1585 N.2 1 noname -0.2544 36 C18 -0.0996 4.8180 -2.8348 C.2 1 noname 0.0895 37 C19 -0.7003 6.1730 -4.6208 C.2 1 noname 0.0895 38 N6 -0.0548 6.0029 -3.4590 N.2 1 noname -0.2562 39 N7 0.5459 4.6478 -1.6729 N.3 1 noname -0.0764 40 N8 -0.6555 7.3579 -5.2450 N.3 1 noname -0.0764 41 H1 -8.9485 4.1886 -4.9046 H 1 noname 0.2388 42 H2 -6.2591 5.2155 -8.3528 H 1 noname 0.0647 43 H3 -4.0733 2.7006 -3.8353 H 1 noname 0.2183 44 H4 -4.2920 4.5111 -9.5489 H 1 noname 0.0646 45 H5 -8.5509 4.8599 -2.6638 H 1 noname 0.0646 46 H6 -2.2129 2.0354 -4.6715 H 1 noname 0.1373 47 H7 -0.9906 2.7740 -7.4194 H 1 noname 0.0656 48 H8 -6.0731 5.5660 1.5746 H 1 noname 0.0640 49 H9 -9.7902 5.1188 -0.5313 H 1 noname 0.0623 50 H10 -0.5623 1.8462 -9.1004 H 1 noname 0.2388 51 H11 -3.3662 3.3154 -0.2305 H 1 noname 0.2388 52 H12 -8.5513 5.4719 1.5879 H 1 noname 0.0623 53 H13 1.5538 4.5837 -1.6599 H 1 noname 0.1273 54 H14 0.0246 4.5837 -0.8103 H 1 noname 0.1273 55 H15 0.2355 7.7714 -5.4802 H 1 noname 0.1273 56 H16 -1.5126 7.8375 -5.4802 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 5 7 2 7 6 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 9 13 1 13 10 14 2 14 10 13 1 15 11 15 1 16 13 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 21 1 22 17 22 1 23 17 21 2 24 18 23 1 25 18 24 1 26 19 25 2 27 20 26 1 28 22 27 2 29 22 28 2 30 22 29 1 31 23 30 2 32 23 31 2 33 23 32 1 34 24 33 2 35 25 33 1 36 26 34 2 37 26 35 1 38 34 36 1 39 35 37 2 40 36 38 2 41 36 39 1 42 37 40 1 43 37 38 1 44 4 41 1 45 7 42 1 46 12 43 1 47 14 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 24 48 1 52 25 49 1 53 29 50 1 54 32 51 1 55 33 52 1 56 39 53 1 57 39 54 1 58 40 55 1 59 40 56 1 @SUBSTRUCTURE 1 noname 1